2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile

C12H7F3N2S — CID 62929478

IUPAC2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H7F3N2S/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(4-5-16)7-18-11/h1-3,6-7H,4H2
InChIKeyJXWRNYGKQQKYFB-UHFFFAOYSA-N
MW268.26 g/mol
LogP3.89
Rot. Bonds2

About 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile

2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile (PubChem CID 62929478) has the molecular formula C12H7F3N2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
PubChem CID62929478
Molecular FormulaC12H7F3N2S
Molecular Weight268.26 g/mol
Exact Mass268.03
IUPAC Name2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile
SMILESN#CCc1csc(-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C12H7F3N2S/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(4-5-16)7-18-11/h1-3,6-7H,4H2
InChIKeyJXWRNYGKQQKYFB-UHFFFAOYSA-N
XLogP3.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[6-fluoro-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]acetonitrile
CID 133089736
2-[2-(4-tert-butylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 82380573
ethyl 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetate
CID 12953395
4-[[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]benzoic acid
CID 53353917
2-[2-(3,4-dimethylphenyl)-1,3-thiazol-4-yl]acetonitrile
CID 116889988
2-[6-fluoro-2-[3-(trifluoromethyl)phenyl]-3-pyridinyl]acetonitrile
CID 133089773
2-[2-(2,6-dimethyl-4-pyridinyl)-1,3-thiazol-4-yl]acetonitrile
CID 107504553
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 120831655
2-methyl-3-[methyl-[2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]propanoic acid
CID 122111619
N-[2-(methylamino)propyl]-2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 120831654
2-[3-(trifluoromethyl)-5-[3-(trifluoromethyl)phenyl]phenyl]acetonitrile
CID 134629064
2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 31871936

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile?
The IUPAC name of 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile (CID 62929478) is 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile is N#CCc1csc(-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile?
The InChIKey is JXWRNYGKQQKYFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2S/c13-12(14,15)9-3-1-2-8(6-9)11-17-10(4-5-16)7-18-11/h1-3,6-7H,4H2.
What are the key properties of 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile?
2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile has a molecular weight of 268.26 g/mol, XLogP of 3.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetonitrile is sourced from PubChem (CID 62929478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).