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N-Benzylefavirenzi

CAT: 1299-RM-E062213-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-E062213-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
174819-21-7
Synonyms
(S) -6-chloro-4- (cyclopropylethynyl) -1- (4-methoxybenzyl) -4- (trifluoromethyl) -1H-benzo[d][1,3]oxazin-2 (4H) -one
Molecular Formula
C22H17ClF3NO3
Molecular Weight
435.82
Target Alternative Name
Efavirenz
Product Name Synonym
(S) -6-chloro-4- (cyclopropylethynyl) -1- (4-methoxybenzyl) -4- (trifluoromethyl) -1H-benzo[d][1,3]oxazin-2 (4H) -one

Chemical Information

6-Chloro-4-(cyclopropylethynyl)-1-(4-methoxybenzyl)-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, (S)-
CAS Number174819-21-7
PubChem CID11112909
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
Molecular FormulaC22H17ClF3NO3
Molecular Weight435.8
XLogP5.7
Topological Polar Surface Area38.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count30
Formal Charge0
Complexity720
SMILES
COC1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)[C@@](OC2=O)(C#CC4CC4)C(F)(F)F
InChI
InChI=1S/C22H17ClF3NO3/c1-29-17-7-4-15(5-8-17)13-27-19-9-6-16(23)12-18(19)21(22(24,25)26,30-20(27)28)11-10-14-2-3-14/h4-9,12,14H,2-3,13H2,1H3/t21-/m0/s1
InChIKey
BKYROQXKHLSLOS-NRFANRHFSA-N
Chemical Structure
2D Structure
2D structure of 6-Chloro-4-(cyclopropylethynyl)-1-(4-methoxybenzyl)-4-(trifluoromethyl)-2H-3,1-benzoxazin-2-one, (S)-
CAS: 174819-21-7
CID: 11112909
Formula: C22H17ClF3NO3
MW: 435.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight435.8
XLogP35.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass435.0849056
Monoisotopic Mass435.0849056
Topological Polar Surface Area38.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity720
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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