(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C15H8ClF3N2 — CID 80525441

IUPAC(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C15H8ClF3N2/c16-14(13(9-20)10-4-6-21-7-5-10)11-2-1-3-12(8-11)15(17,18)19/h1-8H/b14-13+
InChIKeyXKQLZBZTCJYAMW-BUHFOSPRSA-N
MW308.69 g/mol
LogP4.73
Rot. Bonds2

About (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 80525441) has the molecular formula C15H8ClF3N2 and a molecular weight of 308.69 g/mol. Its IUPAC name is (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID80525441
Molecular FormulaC15H8ClF3N2
Molecular Weight308.69 g/mol
Exact Mass308.03
IUPAC Name(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C(\Cl)c1cccc(C(F)(F)F)c1)c1ccncc1
InChIInChI=1S/C15H8ClF3N2/c16-14(13(9-20)10-4-6-21-7-5-10)11-2-1-3-12(8-11)15(17,18)19/h1-8H/b14-13+
InChIKeyXKQLZBZTCJYAMW-BUHFOSPRSA-N
XLogP4.73
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.69
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(trifluoromethyl)phenyl]pyridine-4-carboximidoyl cyanide
CID 101120862
(Z)-3-chloro-3-(3,5-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525305
(Z)-3-(4-bromo-2,6-difluorophenyl)-3-chloro-2-pyridin-4-ylprop-2-enenitrile
CID 80525009
(Z)-3-chloro-3-(4-fluoro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 113400042
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(Z)-3-chloro-3-(2,3-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 80525565
(Z)-3-chloro-3-(5-chloro-2-methylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 82883472
(4-pyridin-4-ylpiperazin-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 9048304
(2S,3R)-4-oxo-4-(pyridin-4-ylamino)-2,3-bis[[3-(trifluoromethyl)benzoyl]oxy]butanoic acid
CID 126384054
pyridin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11425288
1-[3-(trifluoromethyl)phenyl]ethenesulfonyl chloride
CID 117266607
3-[3-(trifluoromethyl)phenoxy]pyridine-4-carbonitrile
CID 114287868

Frequently Asked Questions

What is the IUPAC name of (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 80525441) is (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C(\Cl)c1cccc(C(F)(F)F)c1)c1ccncc1.
What is the InChIKey of (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is XKQLZBZTCJYAMW-BUHFOSPRSA-N. The full InChI is InChI=1S/C15H8ClF3N2/c16-14(13(9-20)10-4-6-21-7-5-10)11-2-1-3-12(8-11)15(17,18)19/h1-8H/b14-13+.
What are the key properties of (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 308.69 g/mol, XLogP of 4.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 80525441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).