4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile

C13H10F3N3 — CID 66407199

IUPAC4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc[nH]c2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-5,7,18-19H,8H2
InChIKeyVVAWJNDURDVWLA-UHFFFAOYSA-N
MW265.24 g/mol
LogP3.52
Rot. Bonds3

About 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile

4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 66407199) has the molecular formula C13H10F3N3 and a molecular weight of 265.24 g/mol. Its IUPAC name is 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID66407199
Molecular FormulaC13H10F3N3
Molecular Weight265.24 g/mol
Exact Mass265.08
IUPAC Name4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2cc[nH]c2)c(C(F)(F)F)c1
InChIInChI=1S/C13H10F3N3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-5,7,18-19H,8H2
InChIKeyVVAWJNDURDVWLA-UHFFFAOYSA-N
XLogP3.52
TPSA51.61 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.24
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687047
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-(1H-pyrrol-3-ylmethylamino)benzonitrile
CID 66407609
3-[[4-bromo-2-(trifluoromethyl)anilino]methyl]benzonitrile
CID 60792859
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968

Frequently Asked Questions

What is the IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile (CID 66407199) is 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2cc[nH]c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is VVAWJNDURDVWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F3N3/c14-13(15,16)11-5-9(6-17)1-2-12(11)19-8-10-3-4-18-7-10/h1-5,7,18-19H,8H2.
What are the key properties of 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 265.24 g/mol, XLogP of 3.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 66407199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).