2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile

C19H12ClFN2 — CID 4597635

IUPAC2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C19H12ClFN2/c20-19-6-2-1-5-18(19)14(13-22)12-17-4-3-11-23(17)16-9-7-15(21)8-10-16/h1-12H
InChIKeyYTSPVEMMWQGOBK-UHFFFAOYSA-N
MW322.77 g/mol
LogP5.33
Rot. Bonds3

About 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile

2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile (PubChem CID 4597635) has the molecular formula C19H12ClFN2 and a molecular weight of 322.77 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
PubChem CID4597635
Molecular FormulaC19H12ClFN2
Molecular Weight322.77 g/mol
Exact Mass322.07
IUPAC Name2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
SMILESN#CC(=Cc1cccn1-c1ccc(F)cc1)c1ccccc1Cl
InChIInChI=1S/C19H12ClFN2/c20-19-6-2-1-5-18(19)14(13-22)12-17-4-3-11-23(17)16-9-7-15(21)8-10-16/h1-12H
InChIKeyYTSPVEMMWQGOBK-UHFFFAOYSA-N
XLogP5.33
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.77
LogP ≤ 55.33
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

2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304
3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3337438
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 124549591
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
3-[1-(4-fluorophenyl)pyrrol-2-yl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 4021162
3-[2-[2-cyano-2-(4-fluorophenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 2941874
(E)-2-(4-methylphenyl)-3-(1-phenylpyrrol-2-yl)prop-2-enenitrile
CID 21375345
2-(2-chlorophenyl)-3-[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enenitrile
CID 5252676
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
3-[1-(4-methoxyphenyl)pyrrol-2-yl]-2-naphthalen-2-ylprop-2-enenitrile
CID 3604436
4-[2-[(E)-2-cyano-2-(4-methylphenyl)ethenyl]pyrrol-1-yl]benzoic acid
CID 21375479

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile (CID 4597635) is 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile is N#CC(=Cc1cccn1-c1ccc(F)cc1)c1ccccc1Cl.
What is the InChIKey of 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is YTSPVEMMWQGOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClFN2/c20-19-6-2-1-5-18(19)14(13-22)12-17-4-3-11-23(17)16-9-7-15(21)8-10-16/h1-12H.
What are the key properties of 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile?
2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 322.77 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 4597635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).