(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C17H14ClF3N2O2 — CID 92668144

IUPAC(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H14ClF3N2O2/c1-10-9-23(14-8-11(18)6-7-15(14)25-10)16(24)22-13-5-3-2-4-12(13)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyWFJBXLNNTJGIPG-JTQLQIEISA-N
MW370.76 g/mol
LogP5.18
Rot. Bonds1

About (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide

(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 92668144) has the molecular formula C17H14ClF3N2O2 and a molecular weight of 370.76 g/mol. Its IUPAC name is (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID92668144
Molecular FormulaC17H14ClF3N2O2
Molecular Weight370.76 g/mol
Exact Mass370.07
IUPAC Name(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESC[C@H]1CN(C(=O)Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc2O1
InChIInChI=1S/C17H14ClF3N2O2/c1-10-9-23(14-8-11(18)6-7-15(14)25-10)16(24)22-13-5-3-2-4-12(13)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1
InChIKeyWFJBXLNNTJGIPG-JTQLQIEISA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.76
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2,6-dimethyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682495
(2S)-6-chloro-N-(4-fluorophenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92701420
N-(5-chloro-2-methylphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521403
6-chloro-N-(3,4-dimethoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521456
methyl 3-[[(2S)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl]amino]propanoate
CID 92682509
(2R,5S)-2,5-dimethyl-N-[2-(trifluoromethyl)phenyl]morpholine-4-carboxamide
CID 97315919
(2S)-N-(1-adamantyl)-6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682505
ethyl 3-[(6-chloro-2-methyl-2,3-dihydro-1,4-benzoxazine-4-carbonyl)amino]benzoate
CID 22521462
6-chloro-N-(2,5-difluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521511
6-chloro-N-(2-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521484
N-[4-chloro-2-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 108991269
3-hydroxy-4-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 103896300

Frequently Asked Questions

What is the IUPAC name of (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 92668144) is (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is C[C@H]1CN(C(=O)Nc2ccccc2C(F)(F)F)c2cc(Cl)ccc2O1.
What is the InChIKey of (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is WFJBXLNNTJGIPG-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF3N2O2/c1-10-9-23(14-8-11(18)6-7-15(14)25-10)16(24)22-13-5-3-2-4-12(13)17(19,20)21/h2-8,10H,9H2,1H3,(H,22,24)/t10-/m0/s1.
What are the key properties of (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 370.76 g/mol, XLogP of 5.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-chloro-2-methyl-N-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 92668144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).