N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide

C14H12F4N2O2 — CID 96559083

IUPACN-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESN#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CCOC1
InChIInChI=1S/C14H12F4N2O2/c15-12-9(2-1-3-10(12)14(16,17)18)13(21)20-11(6-19)8-4-5-22-7-8/h1-3,8,11H,4-5,7H2,(H,20,21)/t8-,11+/m0/s1
InChIKeyXIZYKTFUXYDRFT-GZMMTYOYSA-N
MW316.25 g/mol
LogP2.50
Rot. Bonds3

About N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide

N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide (PubChem CID 96559083) has the molecular formula C14H12F4N2O2 and a molecular weight of 316.25 g/mol. Its IUPAC name is N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide
PubChem CID96559083
Molecular FormulaC14H12F4N2O2
Molecular Weight316.25 g/mol
Exact Mass316.08
IUPAC NameN-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide
SMILESN#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CCOC1
InChIInChI=1S/C14H12F4N2O2/c15-12-9(2-1-3-10(12)14(16,17)18)13(21)20-11(6-19)8-4-5-22-7-8/h1-3,8,11H,4-5,7H2,(H,20,21)/t8-,11+/m0/s1
InChIKeyXIZYKTFUXYDRFT-GZMMTYOYSA-N
XLogP2.50
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.25
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide (CID 96559083) is N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide is N#C[C@@H](NC(=O)c1cccc(C(F)(F)F)c1F)[C@H]1CCOC1.
What is the InChIKey of N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide?
The InChIKey is XIZYKTFUXYDRFT-GZMMTYOYSA-N. The full InChI is InChI=1S/C14H12F4N2O2/c15-12-9(2-1-3-10(12)14(16,17)18)13(21)20-11(6-19)8-4-5-22-7-8/h1-3,8,11H,4-5,7H2,(H,20,21)/t8-,11+/m0/s1.
What are the key properties of N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide?
N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide has a molecular weight of 316.25 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-cyano-[(3R)-oxolan-3-yl]methyl]-2-fluoro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 96559083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).