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

C14H7ClF3NS — CID 76945241

IUPAC3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C14H7ClF3NS/c15-13(11(8-19)12-2-1-7-20-12)9-3-5-10(6-4-9)14(16,17)18/h1-7H
InChIKeyLRZRJABFLKKJEL-UHFFFAOYSA-N
MW313.73 g/mol
LogP5.40
Rot. Bonds2

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

3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 76945241) has the molecular formula C14H7ClF3NS and a molecular weight of 313.73 g/mol. Its IUPAC name is 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID76945241
Molecular FormulaC14H7ClF3NS
Molecular Weight313.73 g/mol
Exact Mass312.99
IUPAC Name3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C14H7ClF3NS/c15-13(11(8-19)12-2-1-7-20-12)9-3-5-10(6-4-9)14(16,17)18/h1-7H
InChIKeyLRZRJABFLKKJEL-UHFFFAOYSA-N
XLogP5.40
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.73
LogP ≤ 55.40
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

3-chloro-3-pyridin-4-yl-2-thiophen-2-ylprop-2-enenitrile
CID 76945308
(E)-3-chloro-3-(4-fluoro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 55162860
(E)-3-chloro-3-(4-chloro-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 113397221
3-chloro-3-(3-iodophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945286
3-methyl-2-thiophen-2-ylbut-2-enenitrile
CID 82074725
3-(1-benzothiophen-3-yl)-3-chloro-2-thiophen-2-ylprop-2-enenitrile
CID 76945332
3-chloro-3-(3-ethylthiophen-2-yl)-2-thiophen-2-ylprop-2-enenitrile
CID 79975866
3-chloro-3-(4-methoxy-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 76945243
(E)-3-chloro-3-(2-iodo-3-methylphenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 114029376
3,3-bis(methylsulfanyl)-2-thiophen-2-ylprop-2-enenitrile
CID 2781085
(E)-3-chloro-2-pyridin-3-yl-3-thiophen-2-ylprop-2-enenitrile
CID 80523230
(Z)-3-chloro-2-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 80525441

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 76945241) is 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is N#CC(=C(Cl)c1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is LRZRJABFLKKJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7ClF3NS/c15-13(11(8-19)12-2-1-7-20-12)9-3-5-10(6-4-9)14(16,17)18/h1-7H.
What are the key properties of 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile?
3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 313.73 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-thiophen-2-yl-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 76945241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).