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Efavirenz 50mg

CAT: 0628-A15826-50Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0628-A15826-50Size:50 mg
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CAS Number
154598-52-4

Chemical Information

Efavirenz

Efavirenz is 1,4-Dihydro-2H-3,1-benzoxazin-2-one substituted at the 4 position by cyclopropylethynyl and trifluoromethyl groups (S configuration) and at the 6 position by chlorine. A non-nucleoside reverse transcriptase inhibitor with activity against HIV, it is used with other antiretrovirals for combination therapy of HIV infection. It has a role as an antiviral drug and a HIV-1 reverse transcriptase inhibitor. It is an organochlorine compound, an organofluorine compound, a benzoxazine, a member of cyclopropanes and an acetylenic compound.

CAS Number154598-52-4
PubChem CID64139
IUPAC Name(4S)-6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Molecular FormulaC14H9ClF3NO2
Molecular Weight315.67
XLogP4
Topological Polar Surface Area38.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Heavy Atom Count21
Formal Charge0
Complexity519
SMILES
C1CC1C#C[C@]2(C3=C(C=CC(=C3)Cl)NC(=O)O2)C(F)(F)F
InChI
InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20)/t13-/m0/s1
InChIKey
XPOQHMRABVBWPR-ZDUSSCGKSA-N
Chemical Structure
2D Structure
2D structure of Efavirenz
CAS: 154598-52-4
CID: 64139
Formula: C14H9ClF3NO2
MW: 315.67
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight315.67
XLogP34
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count1
Exact Mass315.0273907
Monoisotopic Mass315.0273907
Topological Polar Surface Area38.3 Ų
Heavy Atom Count21
Formal Charge0
Complexity519
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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