3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile

C21H11ClF3NOS — CID 2740321

IUPAC3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C21H11ClF3NOS/c22-16-8-4-5-13(10-16)9-15(12-26)19(27)18-11-17(14-6-2-1-3-7-14)20(28-18)21(23,24)25/h1-11H
InChIKeyAYBKHLWQKIGBDB-UHFFFAOYSA-N
MW417.84 g/mol
LogP6.88
Rot. Bonds4

About 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile

3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile (PubChem CID 2740321) has the molecular formula C21H11ClF3NOS and a molecular weight of 417.84 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
PubChem CID2740321
Molecular FormulaC21H11ClF3NOS
Molecular Weight417.84 g/mol
Exact Mass417.02
IUPAC Name3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile
SMILESN#CC(=Cc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1
InChIInChI=1S/C21H11ClF3NOS/c22-16-8-4-5-13(10-16)9-15(12-26)19(27)18-11-17(14-6-2-1-3-7-14)20(28-18)21(23,24)25/h1-11H
InChIKeyAYBKHLWQKIGBDB-UHFFFAOYSA-N
XLogP6.88
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.84
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The IUPAC name of 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile (CID 2740321) is 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The canonical SMILES for 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is N#CC(=Cc1cccc(Cl)c1)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
The InChIKey is AYBKHLWQKIGBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11ClF3NOS/c22-16-8-4-5-13(10-16)9-15(12-26)19(27)18-11-17(14-6-2-1-3-7-14)20(28-18)21(23,24)25/h1-11H.
What are the key properties of 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile?
3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile has a molecular weight of 417.84 g/mol, XLogP of 6.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[4-phenyl-5-(trifluoromethyl)thiophene-2-carbonyl]prop-2-enenitrile is sourced from PubChem (CID 2740321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).