4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile

C13H9F3N4 — CID 47281617

IUPAC4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N4/c14-13(15,16)11-5-6-18-12(20-11)19-8-10-3-1-9(7-17)2-4-10/h1-6H,8H2,(H,18,19,20)
InChIKeyXGRJNFLPKQWNBC-UHFFFAOYSA-N
MW278.24 g/mol
LogP2.98
Rot. Bonds3

About 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile

4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile (PubChem CID 47281617) has the molecular formula C13H9F3N4 and a molecular weight of 278.24 g/mol. Its IUPAC name is 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
PubChem CID47281617
Molecular FormulaC13H9F3N4
Molecular Weight278.24 g/mol
Exact Mass278.08
IUPAC Name4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile
SMILESN#Cc1ccc(CNc2nccc(C(F)(F)F)n2)cc1
InChIInChI=1S/C13H9F3N4/c14-13(15,16)11-5-6-18-12(20-11)19-8-10-3-1-9(7-17)2-4-10/h1-6H,8H2,(H,18,19,20)
InChIKeyXGRJNFLPKQWNBC-UHFFFAOYSA-N
XLogP2.98
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-amino-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]benzonitrile
CID 114564856
4-[[(4-propoxypyrimidin-2-yl)amino]methyl]benzonitrile
CID 115974523
1-benzyl-3-[4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]phenyl]urea
CID 71050480
N-[[4-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 42958469
2-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-4-carbonitrile
CID 62880130
3-methoxy-4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzonitrile
CID 150120658
4-(trifluoromethyl)-N-(2,2,3-trimethylbutyl)pyrimidin-2-amine
CID 102609044
N-(4-chlorobutyl)-4-(trifluoromethyl)pyrimidin-2-amine
CID 106845038
N-pent-4-ynyl-4-(trifluoromethyl)pyrimidin-2-amine
CID 103704497
2-[(4-chlorophenyl)methylamino]-N-(4-cyanophenyl)pyrimidine-4-carboxamide
CID 109306028
4-[(4-cyanophenyl)methylamino]pyridine-2-carbonitrile
CID 62925693
2-[4-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenoxy]acetonitrile
CID 36569830

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile (CID 47281617) is 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile is N#Cc1ccc(CNc2nccc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile?
The InChIKey is XGRJNFLPKQWNBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N4/c14-13(15,16)11-5-6-18-12(20-11)19-8-10-3-1-9(7-17)2-4-10/h1-6H,8H2,(H,18,19,20).
What are the key properties of 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile?
4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile has a molecular weight of 278.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]benzonitrile is sourced from PubChem (CID 47281617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).