4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile

C14H10F3N3 — CID 43687047

IUPAC4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)12-7-11(8-18)1-2-13(12)20-9-10-3-5-19-6-4-10/h1-7,20H,9H2
InChIKeyMAXWYAAZXAPKIX-UHFFFAOYSA-N
MW277.25 g/mol
LogP3.58
Rot. Bonds3

About 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile

4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile (PubChem CID 43687047) has the molecular formula C14H10F3N3 and a molecular weight of 277.25 g/mol. Its IUPAC name is 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
PubChem CID43687047
Molecular FormulaC14H10F3N3
Molecular Weight277.25 g/mol
Exact Mass277.08
IUPAC Name4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NCc2ccncc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3N3/c15-14(16,17)12-7-11(8-18)1-2-13(12)20-9-10-3-5-19-6-4-10/h1-7,20H,9H2
InChIKeyMAXWYAAZXAPKIX-UHFFFAOYSA-N
XLogP3.58
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.25
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-pyrrol-3-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 66407199
4-[(3-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687061
4-[(3-methylphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687029
4-(1,3-thiazol-5-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 62758132
4-[(1-methylpyrrol-3-yl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 66399170
4-(ethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687096
4-[(2-hydroxyphenyl)methylamino]-3-(trifluoromethyl)benzonitrile
CID 43687054
4-[2-(tert-butylamino)ethylamino]-3-(trifluoromethyl)benzonitrile
CID 107444968
4-(1-pyridin-4-ylethylamino)-3-(trifluoromethyl)benzonitrile
CID 43687076
4-(1H-pyrrol-2-ylmethylamino)-3-(trifluoromethyl)benzonitrile
CID 55060403
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
4-[[5-(hydroxymethyl)furan-2-yl]methylamino]-3-(trifluoromethyl)benzonitrile
CID 64579967

Frequently Asked Questions

What is the IUPAC name of 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile (CID 43687047) is 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NCc2ccncc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
The InChIKey is MAXWYAAZXAPKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3/c15-14(16,17)12-7-11(8-18)1-2-13(12)20-9-10-3-5-19-6-4-10/h1-7,20H,9H2.
What are the key properties of 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile?
4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile has a molecular weight of 277.25 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(pyridin-4-ylmethylamino)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 43687047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).