2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

C14H12F3N3 — CID 115693890

IUPAC2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cccc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H12F3N3/c1-20-6-2-3-12(20)9-19-13-5-4-11(14(15,16)17)7-10(13)8-18/h2-7,19H,9H2,1H3
InChIKeyYTHATKLSTJPNMR-UHFFFAOYSA-N
MW279.27 g/mol
LogP3.53
Rot. Bonds3

About 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile

2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (PubChem CID 115693890) has the molecular formula C14H12F3N3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
PubChem CID115693890
Molecular FormulaC14H12F3N3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile
SMILESCn1cccc1CNc1ccc(C(F)(F)F)cc1C#N
InChIInChI=1S/C14H12F3N3/c1-20-6-2-3-12(20)9-19-13-5-4-11(14(15,16)17)7-10(13)8-18/h2-7,19H,9H2,1H3
InChIKeyYTHATKLSTJPNMR-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 2-[(1-methylpyrrol-2-yl)methylamino]-5-(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

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile (CID 115693890) is 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is Cn1cccc1CNc1ccc(C(F)(F)F)cc1C#N.
What is the InChIKey of 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
The InChIKey is YTHATKLSTJPNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N3/c1-20-6-2-3-12(20)9-19-13-5-4-11(14(15,16)17)7-10(13)8-18/h2-7,19H,9H2,1H3.
What are the key properties of 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile?
2-[(1-methylpyrrol-2-yl)methylamino]-5-(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 2-[(1-methylpyrrol-2-yl)methylamino]-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 115693890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).