[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate

C18H13F4NO2 — CID 136898696

IUPAC[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILES[2H][C@H](OC(=O)C(F)(C#N)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F4NO2/c1-12-2-6-14(7-3-12)17(19,11-23)16(24)25-10-13-4-8-15(9-5-13)18(20,21)22/h2-9H,10H2,1H3/i10D/t10-,17?/m0/s1
InChIKeyCHWMNHTUSORCEK-VIMYCOGESA-N
MW352.31 g/mol
LogP4.45
Rot. Bonds4

About [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate

[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate (PubChem CID 136898696) has the molecular formula C18H13F4NO2 and a molecular weight of 352.31 g/mol. Its IUPAC name is [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Name[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
PubChem CID136898696
Molecular FormulaC18H13F4NO2
Molecular Weight352.31 g/mol
Exact Mass352.09
IUPAC Name[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate
SMILES[2H][C@H](OC(=O)C(F)(C#N)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H13F4NO2/c1-12-2-6-14(7-3-12)17(19,11-23)16(24)25-10-13-4-8-15(9-5-13)18(20,21)22/h2-9H,10H2,1H3/i10D/t10-,17?/m0/s1
InChIKeyCHWMNHTUSORCEK-VIMYCOGESA-N
XLogP4.45
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.31
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The IUPAC name of [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate (CID 136898696) is [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate.
What is the SMILES notation for [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The canonical SMILES for [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate is [2H][C@H](OC(=O)C(F)(C#N)c1ccc(C)cc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
The InChIKey is CHWMNHTUSORCEK-VIMYCOGESA-N. The full InChI is InChI=1S/C18H13F4NO2/c1-12-2-6-14(7-3-12)17(19,11-23)16(24)25-10-13-4-8-15(9-5-13)18(20,21)22/h2-9H,10H2,1H3/i10D/t10-,17?/m0/s1.
What are the key properties of [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate?
[(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate has a molecular weight of 352.31 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(S)-deuterio-[4-(trifluoromethyl)phenyl]methyl] 2-cyano-2-fluoro-2-(4-methylphenyl)acetate is sourced from PubChem (CID 136898696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).