Rac-Efavirenz

CAT: 1596-AR-E01086-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-E01086-01Size:10 Units

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CAS Number

177530-93-7

Synonyms

6-chloro-4- (cyclopropylethynyl) -4- (trifluoromethyl) -1H-benzo[d][1,3]oxazin-2 (4H) -one; L 741211

Molecular Formula

C14H9ClF3NO2

Molecular Weight

315.68

API Name

Efavirenz

Chemical Information

Rac-Efavirenz

See also: Efavirenz (annotation moved to).

CAS Number	177530-93-7
PubChem CID	3203
IUPAC Name	6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
Molecular Formula	C14H9ClF3NO2
Molecular Weight	315.67
XLogP	4
Topological Polar Surface Area	38.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Heavy Atom Count	21
Formal Charge	0
Complexity	519

SMILES

C1CC1C#CC2(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)

InChIKey

XPOQHMRABVBWPR-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 177530-93-7

CID: 3203

Formula: C14H9ClF3NO2

MW: 315.67

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	315.67
XLogP3	4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	1
Exact Mass	315.0273907
Monoisotopic Mass	315.0273907
Topological Polar Surface Area	38.3 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	519
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
AR-E01093-01	Rac 8-Hydroxy Efavirenz
AR-E01114-01	Efavirenz
AR-E01113-01	Efavirenz Enantiomer
AR-E01112-01	Efavirenz Aminoalcohol
AR-E01111-01	Efavirenz-13C6
AR-E11052-01	Efavirenz-D5
AR-E01095-01	Efavirenz Impurity
AR-E01087-01	Efavirenz Related Compound A
AR-E01108-01	Efavirenz Impurity 8
AR-E01102-01	Efavirenz Impurity 1