(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

C17H15F3N2O2 — CID 7044994

IUPAC(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)O[C@](NCc1ccccc1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C17H15F3N2O2/c1-11-7-8-13-14(9-11)24-16(15(23)22-13,17(18,19)20)21-10-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeySYLGEJSCEIUZQK-INIZCTEOSA-N
MW336.31 g/mol
LogP3.37
Rot. Bonds3

About (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one

(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (PubChem CID 7044994) has the molecular formula C17H15F3N2O2 and a molecular weight of 336.31 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
PubChem CID7044994
Molecular FormulaC17H15F3N2O2
Molecular Weight336.31 g/mol
Exact Mass336.11
IUPAC Name(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one
SMILESCc1ccc2c(c1)O[C@](NCc1ccccc1)(C(F)(F)F)C(=O)N2
InChIInChI=1S/C17H15F3N2O2/c1-11-7-8-13-14(9-11)24-16(15(23)22-13,17(18,19)20)21-10-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,22,23)/t16-/m0/s1
InChIKeySYLGEJSCEIUZQK-INIZCTEOSA-N
XLogP3.37
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;2,2,7-trimethyl-4H-1,4-benzoxazin-3-one
CID 143767422
[7-methyl-3-oxo-2-(trifluoromethyl)-4H-1,4-benzoxazin-2-yl] 2-methylprop-2-enoate
CID 4030924
3-(benzylamino)-3-methyl-6-(trifluoromethyl)-1H-indol-2-one
CID 122390604
7-methylspiro[4H-1,4-benzoxazine-2,1'-cyclohexane]-3-one
CID 115098131
N-benzyl-2-methyl-2-(7-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepin-3-yl)propanamide
CID 101492217
N-[(3-fluorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 56686412
N-benzyl-N,2-dimethyl-6-oxo-5H-benzo[b][1,4]benzoxazepine-8-sulfonamide
CID 50812342
5-methyl-3-(2-phenylethylamino)-1,3-dihydroindol-2-one
CID 43194106
N-(benzylcarbamoyl)-2-(2,4-dimethylphenyl)sulfanylpropanamide
CID 46789422
ethane;7-methyl-4H-1,4-benzoxazin-3-one
CID 143712087
7-methyl-N-(4-methylphenyl)-2-phenyl-2-(trifluoromethyl)-1,3-benzoxazin-4-amine
CID 15446669
N-[(2-chlorophenyl)methyl]-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 75768490

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one (CID 7044994) is (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is Cc1ccc2c(c1)O[C@](NCc1ccccc1)(C(F)(F)F)C(=O)N2.
What is the InChIKey of (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SYLGEJSCEIUZQK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H15F3N2O2/c1-11-7-8-13-14(9-11)24-16(15(23)22-13,17(18,19)20)21-10-12-5-3-2-4-6-12/h2-9,21H,10H2,1H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one?
(2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 336.31 g/mol, XLogP of 3.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-7-methyl-2-(trifluoromethyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 7044994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).