4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile

C14H12F3N3 — CID 66399170

IUPAC4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCn1ccc(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3/c1-20-5-4-11(9-20)8-19-13-3-2-10(7-18)6-12(13)14(15,16)17/h2-6,9,19H,8H2,1H3
InChIKeyNEJFSIKAAAWXIT-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.53
Rot. Bonds3

About 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile

4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile (PubChem CID 66399170) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
PubChem CID66399170
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
SMILESCn1ccc(CNc2ccc(C#N)cc2C(F)(F)F)c1
InChIInChI=1S/C14H12F3N3/c1-20-5-4-11(9-20)8-19-13-3-2-10(7-18)6-12(13)14(15,16)17/h2-6,9,19H,8H2,1H3
InChIKeyNEJFSIKAAAWXIT-UHFFFAOYSA-N
XLogP3.53
TPSA40.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile 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

4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[(1-methylpyrrol-3-yl)methylamino]-3-nitrobenzonitrile
CID 79036356
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133449053
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 133345499
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile (CID 66399170) is 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile is Cn1ccc(CNc2ccc(C#N)cc2C(F)(F)F)c1.
What is the InChIKey of 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is NEJFSIKAAAWXIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c1-20-5-4-11(9-20)8-19-13-3-2-10(7-18)6-12(13)14(15,16)17/h2-6,9,19H,8H2,1H3.
What are the key properties of 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile?
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 279.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66399170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).