(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile

C11H5ClF3N3O — CID 6920730

IUPAC(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H5ClF3N3O/c12-5-1-2-7-8(3-5)18-10(17-7)6(4-16)9(19)11(13,14)15/h1-3,6H,(H,17,18)/t6-/m1/s1
InChIKeyPTMDHVYRBCXZCI-ZCFIWIBFSA-N
MW287.63 g/mol
LogP2.95
Rot. Bonds2

About (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile

(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile (PubChem CID 6920730) has the molecular formula C11H5ClF3N3O and a molecular weight of 287.63 g/mol. Its IUPAC name is (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile.

Molecular Properties

Compound Name(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
PubChem CID6920730
Molecular FormulaC11H5ClF3N3O
Molecular Weight287.63 g/mol
Exact Mass287.01
IUPAC Name(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile
SMILESN#C[C@H](C(=O)C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C11H5ClF3N3O/c12-5-1-2-7-8(3-5)18-10(17-7)6(4-16)9(19)11(13,14)15/h1-3,6H,(H,17,18)/t6-/m1/s1
InChIKeyPTMDHVYRBCXZCI-ZCFIWIBFSA-N
XLogP2.95
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.63
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1H-benzimidazol-2-yl)-3-(2,4-dichlorophenyl)-3-oxopropanenitrile
CID 2729248
2-(3-chloro-4-fluorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 66875056
(3S,4R)-5-(6-chloro-1H-benzimidazol-2-yl)-2,3,4,5-tetrahydroxypentanoic acid
CID 118153860
2-(2,6-dichlorophenyl)-4,4,4-trifluoro-3-oxobutanenitrile
CID 15613829
2-(1-bromoethyl)-6-chloro-1H-benzimidazole
CID 82020457
(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethanamine;dihydrochloride
CID 66734805
2-[(1S)-1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 154271099
3-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl-methylamino]-1,1,1-trifluoropropan-2-ol
CID 122154209
2-chloro-N-[1-(6-chloro-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
CID 146094480
(1R,2S,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 72947841
(1R,3R)-1-(6-chloro-1H-benzimidazol-2-yl)butane-1,2,3,4-tetrol
CID 118153866
(2R)-2-(1H-benzimidazol-2-yl)-5,5-dimethyl-3-oxohexanenitrile
CID 51574329

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile?
The IUPAC name of (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile (CID 6920730) is (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile.
What is the SMILES notation for (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile?
The canonical SMILES for (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile is N#C[C@H](C(=O)C(F)(F)F)c1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile?
The InChIKey is PTMDHVYRBCXZCI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C11H5ClF3N3O/c12-5-1-2-7-8(3-5)18-10(17-7)6(4-16)9(19)11(13,14)15/h1-3,6H,(H,17,18)/t6-/m1/s1.
What are the key properties of (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile?
(2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile has a molecular weight of 287.63 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(6-chloro-1H-benzimidazol-2-yl)-4,4,4-trifluoro-3-oxobutanenitrile is sourced from PubChem (CID 6920730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).