(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile

C20H12F4N2 — CID 124549591

IUPAC(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1-c1cccc(C(F)(F)F)c1)c1ccccc1F
InChIInChI=1S/C20H12F4N2/c21-19-9-2-1-8-18(19)14(13-25)11-16-7-4-10-26(16)17-6-3-5-15(12-17)20(22,23)24/h1-12H/b14-11-
InChIKeyBUSFPBLSPDBKMW-KAMYIIQDSA-N
MW356.32 g/mol
LogP5.70
Rot. Bonds3

About (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile

(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile (PubChem CID 124549591) has the molecular formula C20H12F4N2 and a molecular weight of 356.32 g/mol. Its IUPAC name is (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
PubChem CID124549591
Molecular FormulaC20H12F4N2
Molecular Weight356.32 g/mol
Exact Mass356.09
IUPAC Name(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
SMILESN#C/C(=C/c1cccn1-c1cccc(C(F)(F)F)c1)c1ccccc1F
InChIInChI=1S/C20H12F4N2/c21-19-9-2-1-8-18(19)14(13-25)11-16-7-4-10-26(16)17-6-3-5-15(12-17)20(22,23)24/h1-12H/b14-11-
InChIKeyBUSFPBLSPDBKMW-KAMYIIQDSA-N
XLogP5.70
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(6-methyl-1H-benzimidazol-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile
CID 4652089
2-(2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 3979739
2-(2-chlorophenyl)-3-[1-(4-fluorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 4597635
3-[1-(3-bromophenyl)pyrrol-2-yl]-2-(2-chlorophenyl)prop-2-enenitrile
CID 3337438
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
(Z)-3-[1-(3-bromophenyl)pyrrol-2-yl]-2-phenylprop-2-enenitrile
CID 6110751
(E)-2-(3-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 94842960
(Z)-2-(4-chlorophenyl)-3-[1-(4-chlorophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 6311458
2-(2-chlorophenyl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enenitrile
CID 3921304
(5E)-3-[(2-fluorophenyl)methyl]-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]imidazolidine-2,4-dione
CID 126077666
2-(2-fluorophenyl)-3-(4-phenylphenyl)prop-2-enenitrile
CID 5234959

Frequently Asked Questions

What is the IUPAC name of (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The IUPAC name of (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile (CID 124549591) is (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile.
What is the SMILES notation for (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The canonical SMILES for (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile is N#C/C(=C/c1cccn1-c1cccc(C(F)(F)F)c1)c1ccccc1F.
What is the InChIKey of (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?
The InChIKey is BUSFPBLSPDBKMW-KAMYIIQDSA-N. The full InChI is InChI=1S/C20H12F4N2/c21-19-9-2-1-8-18(19)14(13-25)11-16-7-4-10-26(16)17-6-3-5-15(12-17)20(22,23)24/h1-12H/b14-11-.
What are the key properties of (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile?
(E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile has a molecular weight of 356.32 g/mol, XLogP of 5.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(2-fluorophenyl)-3-[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]prop-2-enenitrile is sourced from PubChem (CID 124549591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).