(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol

C12H11ClF3NO2 — CID 162577114

IUPAC(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol
SMILESOC1Nc2ccc(Cl)cc2[C@@](C2CC2)(C(F)(F)F)O1
InChIInChI=1S/C12H11ClF3NO2/c13-7-3-4-9-8(5-7)11(6-1-2-6,12(14,15)16)19-10(18)17-9/h3-6,10,17-18H,1-2H2/t10?,11-/m0/s1
InChIKeyGTKQZGOXBSNPPI-DTIOYNMSSA-N
MW293.67 g/mol
LogP3.23
Rot. Bonds1

About (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol

(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol (PubChem CID 162577114) has the molecular formula C12H11ClF3NO2 and a molecular weight of 293.67 g/mol. Its IUPAC name is (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol.

Molecular Properties

Compound Name(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol
PubChem CID162577114
Molecular FormulaC12H11ClF3NO2
Molecular Weight293.67 g/mol
Exact Mass293.04
IUPAC Name(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol
SMILESOC1Nc2ccc(Cl)cc2[C@@](C2CC2)(C(F)(F)F)O1
InChIInChI=1S/C12H11ClF3NO2/c13-7-3-4-9-8(5-7)11(6-1-2-6,12(14,15)16)19-10(18)17-9/h3-6,10,17-18H,1-2H2/t10?,11-/m0/s1
InChIKeyGTKQZGOXBSNPPI-DTIOYNMSSA-N
XLogP3.23
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol with MolForge

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Related Compounds

6-chloro-4-(2-cyclopropylethenyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 72630986
(5R)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-1,3-benzodiazepin-2-one
CID 70194776
(2S)-6-chloro-4-(2-cyclopropylethynyl)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazine
CID 20610832
(4S)-6-chloro-4-(2-cyclopropylethynyl)-2-methylidene-4-(trifluoromethyl)-1H-3,1-benzoxazine
CID 167538689
(4R)-6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 169436494
6-chloro-4-[(E)-2-cyclopropylethenyl]-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671906
(4S)-6-chloro-4-cyclopropyl-1-[(4-methoxyphenyl)methyl]-4-(trifluoromethyl)-3,1-benzoxazin-2-one
CID 71028251
2,6-dichloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-quinazoline
CID 20829776
(4S)-6-chloro-4-(3-methylbut-2-enoxy)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one
CID 127036007
(3S,5S)-3-(2-bromoethyl)-7-chloro-5-[(E)-2-cyclopropylethenyl]-5-(trifluoromethyl)-1H-4,1-benzoxazepin-2-one
CID 86755964
6-chloro-4-(2-cyclopropylethyl)-4-(trifluoromethyl)-1,3-dihydroquinolin-2-one
CID 20671902
6-chloro-1-(trifluoromethyl)-2,3-dihydroinden-1-ol
CID 84736618

Frequently Asked Questions

What is the IUPAC name of (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol?
The IUPAC name of (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol (CID 162577114) is (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol.
What is the SMILES notation for (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol?
The canonical SMILES for (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol is OC1Nc2ccc(Cl)cc2[C@@](C2CC2)(C(F)(F)F)O1.
What is the InChIKey of (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol?
The InChIKey is GTKQZGOXBSNPPI-DTIOYNMSSA-N. The full InChI is InChI=1S/C12H11ClF3NO2/c13-7-3-4-9-8(5-7)11(6-1-2-6,12(14,15)16)19-10(18)17-9/h3-6,10,17-18H,1-2H2/t10?,11-/m0/s1.
What are the key properties of (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol?
(4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol has a molecular weight of 293.67 g/mol, XLogP of 3.23, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-chloro-4-cyclopropyl-4-(trifluoromethyl)-1,2-dihydro-3,1-benzoxazin-2-ol is sourced from PubChem (CID 162577114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).