(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

C20H13F3N2 — CID 50855158

IUPAC(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccn(-c2ccccc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2/c21-20(22,23)18-6-4-5-16(12-18)17(13-24)11-15-9-10-25(14-15)19-7-2-1-3-8-19/h1-12,14H/b17-11+
InChIKeyJHGZNSATVZLENL-GZTJUZNOSA-N
MW338.33 g/mol
LogP5.56
Rot. Bonds3

About (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile

(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (PubChem CID 50855158) has the molecular formula C20H13F3N2 and a molecular weight of 338.33 g/mol. Its IUPAC name is (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
PubChem CID50855158
Molecular FormulaC20H13F3N2
Molecular Weight338.33 g/mol
Exact Mass338.10
IUPAC Name(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
SMILESN#C/C(=C\c1ccn(-c2ccccc2)c1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H13F3N2/c21-20(22,23)18-6-4-5-16(12-18)17(13-24)11-15-9-10-25(14-15)19-7-2-1-3-8-19/h1-12,14H/b17-11+
InChIKeyJHGZNSATVZLENL-GZTJUZNOSA-N
XLogP5.56
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.33
LogP ≤ 55.56
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-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50853937
(Z)-3-[1-(4-methoxyphenyl)pyrrol-3-yl]-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855351
(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
CID 2890174
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
3-phenyl-2-[3-(trifluoromethyl)benzoyl]prop-2-enenitrile
CID 2820360
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598062
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The IUPAC name of (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile (CID 50855158) is (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is N#C/C(=C\c1ccn(-c2ccccc2)c1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
The InChIKey is JHGZNSATVZLENL-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H13F3N2/c21-20(22,23)18-6-4-5-16(12-18)17(13-24)11-15-9-10-25(14-15)19-7-2-1-3-8-19/h1-12,14H/b17-11+.
What are the key properties of (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile?
(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile has a molecular weight of 338.33 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile is sourced from PubChem (CID 50855158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).