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

C18H17F3N2O2 — CID 92682537

IUPAC(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1
InChIInChI=1S/C18H17F3N2O2/c1-2-14-11-23(15-8-3-4-9-16(15)25-14)17(24)22-13-7-5-6-12(10-13)18(19,20)21/h3-10,14H,2,11H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyFYWHGLRINKLTFX-AWEZNQCLSA-N
MW350.34 g/mol
LogP4.91
Rot. Bonds2

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

(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 92682537) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound Name(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID92682537
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC Name(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1
InChIInChI=1S/C18H17F3N2O2/c1-2-14-11-23(15-8-3-4-9-16(15)25-14)17(24)22-13-7-5-6-12(10-13)18(19,20)21/h3-10,14H,2,11H2,1H3,(H,22,24)/t14-/m0/s1
InChIKeyFYWHGLRINKLTFX-AWEZNQCLSA-N
XLogP4.91
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521581
N-(3,4-dimethoxyphenyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 22521575
4-methyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydroquinoxaline-1-carboxamide
CID 46382952
(2S)-2-ethyl-6-methyl-N-(4-methylphenyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 1431999
N-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-quinoline-1-carboxamide
CID 894781
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 78678610
fluoromethane;4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]-N-propyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 144994922
(4S)-4-hydroxy-N-[3-(trifluoromethyl)phenyl]-1,2-oxazolidine-2-carboxamide
CID 1483774
(2R)-N-(1-adamantyl)-2-ethyl-2,3-dihydro-1,4-benzoxazine-4-carboxamide
CID 92682539
3-[bis(2-methylpropyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140227
3-[bis(2-hydroxyethyl)amino]-N-[3-(trifluoromethyl)phenyl]azetidine-1-carboxamide
CID 23140293
(2S)-4-acetyl-N-[3,5-bis(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 30991486

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 92682537) is (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CC[C@H]1CN(C(=O)Nc2cccc(C(F)(F)F)c2)c2ccccc2O1.
What is the InChIKey of (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is FYWHGLRINKLTFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-2-14-11-23(15-8-3-4-9-16(15)25-14)17(24)22-13-7-5-6-12(10-13)18(19,20)21/h3-10,14H,2,11H2,1H3,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
(2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 350.34 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethyl-N-[3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 92682537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).