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

C17H15F3N2 — CID 875672

IUPAC(Z)-2-[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/b15-8+
InChIKeyIQAVZTBPZBSNOU-OVCLIPMQSA-N
MW304.32 g/mol
LogP4.72
Rot. Bonds2

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

(Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (PubChem CID 875672) has the molecular formula C17H15F3N2 and a molecular weight of 304.32 g/mol. Its IUPAC name is (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile
PubChem CID875672
Molecular FormulaC17H15F3N2
Molecular Weight304.32 g/mol
Exact Mass304.12
IUPAC Name(Z)-2-[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/b15-8+
InChIKeyIQAVZTBPZBSNOU-OVCLIPMQSA-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

3-(2-(6-Methylpyridin-2-yl)ethynyl)-5-fluorobenzonitrile
CID 46208250
1,2-Dimethyl-1H-indole-3-carbonitrile
CID 683756
6-(Cyano(4-fluorophenyl)methyl)-3-methylpicolinonitrile (26)
CID 56604871
6-(3-(Trifluoromethyl)phenyl)picolinonitrile
CID 49863205
2-(2-cyano-3-fluorophenyl)-2-(1-methyl-1H-pyrrol-2-yl)succinonitrile
CID 2768731
(2E)-2-(4-fluorophenyl)-3-(1-methylpyrrol-2-yl)prop-2-enenitrile
CID 5769294
2-Methyl-4-pyrrolidin-1-yl-6-[(E)-2-(3-trifluoromethyl-phenyl)-vinyl]-pyridine
CID 9840567
5-[(1E)-1-(hydroxyimino)-2,3-dihydro-1H-inden-5-yl]-1-methyl-1H-pyrrole-2-carbonitrile
CID 45483829
5-[(1E)-1-(hydroxyimino)-3-methyl-2,3-dihydro-1H-inden-5-yl]-1-methyl-1H-pyrrole-2-carbonitrile
CID 45483833
5-{4-[(1E)-N-hydroxyethanimidoyl]phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862350
5-{4-[(1E)-N-hydroxy-2,2-dimethylpropanimidoyl]-phenyl}-1-methyl-1H-pyrrole-2-carbonitrile
CID 49862352
(Z)-3-(1-methylpyrrol-2-yl)-2-phenylprop-2-enenitrile
CID 5738268

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile (CID 875672) is (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-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 (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
The InChIKey is IQAVZTBPZBSNOU-OVCLIPMQSA-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/b15-8+.
What are the key properties of (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile?
(Z)-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 (Z)-2-[3-(trifluoromethyl)phenyl]-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enenitrile is sourced from PubChem (CID 875672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).