2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

C17H15F3N2 — CID 2890174

IUPAC2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc(C(F)(F)F)c2)c(C)n1C
InChIInChI=1S/C17H15F3N2/c1-11-7-14(12(2)22(11)3)8-15(10-21)13-5-4-6-16(9-13)17(18,19)20/h4-9H,1-3H3
InChIKeyIQAVZTBPZBSNOU-UHFFFAOYSA-N
MW304.32 g/mol
LogP4.72
Rot. Bonds2

About 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile

2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 2890174) has the molecular formula C17H15F3N2 and a molecular weight of 304.32 g/mol. Its IUPAC name is 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID2890174
Molecular FormulaC17H15F3N2
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
SMILESCc1cc(C=C(C#N)c2cccc(C(F)(F)F)c2)c(C)n1C
InChIInChI=1S/C17H15F3N2/c1-11-7-14(12(2)22(11)3)8-15(10-21)13-5-4-6-16(9-13)17(18,19)20/h4-9H,1-3H3
InChIKeyIQAVZTBPZBSNOU-UHFFFAOYSA-N
XLogP4.72
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.32
LogP ≤ 54.72
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

(E)-3-(4-hydroxy-3,5-dimethylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 124549989
2-[3-(trifluoromethyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 2795844
3-(5-fluoro-2-methyl-4-pyrrolidin-1-ylphenyl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 5145578
3-(2-methylnaphthalen-1-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 54553871
(Z)-3-(1-propan-2-ylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50853937
(Z)-3-(1-phenylpyrrol-3-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50855158
(Z)-3-(1-ethyl-7-methoxy-2,2,4-trimethylquinolin-6-yl)-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 50867698
(E)-2-(1H-benzimidazol-2-yl)-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enenitrile
CID 6147066
(Z)-2-cyano-3-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]prop-2-enoic acid
CID 2421126
(Z)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-phenylprop-2-enenitrile
CID 1206021
(E)-2-(3-chlorophenyl)-3-(1-ethyl-2,5-dimethylpyrrol-3-yl)prop-2-enenitrile
CID 93029338
(E)-3-[4-(2,4-dichlorobenzoyl)-1-methylpyrrol-2-yl]-2-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 20850324

Frequently Asked Questions

What is the IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (CID 2890174) is 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is Cc1cc(C=C(C#N)c2cccc(C(F)(F)F)c2)c(C)n1C.
What is the InChIKey of 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is IQAVZTBPZBSNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2/c1-11-7-14(12(2)22(11)3)8-15(10-21)13-5-4-6-16(9-13)17(18,19)20/h4-9H,1-3H3.
What are the key properties of 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile has a molecular weight of 304.32 g/mol, XLogP of 4.72, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 2890174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).