2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile

C12H6ClF3N2S — CID 4553007

IUPAC2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2S/c13-9-4-7(12(14,15)16)6-18-11(9)8(5-17)10-2-1-3-19-10/h1-4,6,8H
InChIKeyMRGVWGYPMQITRX-UHFFFAOYSA-N
MW302.71 g/mol
LogP4.47
Rot. Bonds2

About 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile (PubChem CID 4553007) has the molecular formula C12H6ClF3N2S and a molecular weight of 302.71 g/mol. Its IUPAC name is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile.

Molecular Properties

Compound Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
PubChem CID4553007
Molecular FormulaC12H6ClF3N2S
Molecular Weight302.71 g/mol
Exact Mass301.99
IUPAC Name2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile
SMILESN#CC(c1cccs1)c1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6ClF3N2S/c13-9-4-7(12(14,15)16)6-18-11(9)8(5-17)10-2-1-3-19-10/h1-4,6,8H
InChIKeyMRGVWGYPMQITRX-UHFFFAOYSA-N
XLogP4.47
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-(2,4-dichlorophenyl)acetonitrile
CID 3758411
(NZ)-N-[(2R)-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylethylidene]hydroxylamine
CID 7097470
2-amino-2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetonitrile;hydrochloride
CID 23078241
3-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydroxypropanenitrile
CID 171870889
[4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] acetate
CID 3818928
[4-[(R)-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-cyanomethyl]phenyl] methanesulfonate
CID 40542936
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoacetate
CID 152766144
(2S)-2-(3,5-dichloro-2-pyridinyl)-2-phenylacetonitrile
CID 26793141
3-chloro-2-pentan-3-yl-5-(trifluoromethyl)pyridine
CID 138603693
N-[2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-cyanoethyl]-2-(trifluoromethyl)benzamide
CID 176908109
3-chloro-2-(1-fluoro-2-iodoethyl)-5-(trifluoromethyl)pyridine
CID 163548685
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-4-(cyanomethylsulfanyl)-3-oxobutanenitrile
CID 51086328

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile?
The IUPAC name of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile (CID 4553007) is 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile.
What is the SMILES notation for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile?
The canonical SMILES for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile is N#CC(c1cccs1)c1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile?
The InChIKey is MRGVWGYPMQITRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N2S/c13-9-4-7(12(14,15)16)6-18-11(9)8(5-17)10-2-1-3-19-10/h1-4,6,8H.
What are the key properties of 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile?
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile has a molecular weight of 302.71 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-thiophen-2-ylacetonitrile is sourced from PubChem (CID 4553007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).