2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

C12H6ClF3N4 — CID 106766987

IUPAC2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF3N4/c13-9-5-10(20-11(19-9)12(14,15)16)18-8-4-2-1-3-7(8)6-17/h1-5H,(H,18,19,20)
InChIKeyDEXNTTFXBODGMX-UHFFFAOYSA-N
MW298.66 g/mol
LogP3.76
Rot. Bonds2

About 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile

2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 106766987) has the molecular formula C12H6ClF3N4 and a molecular weight of 298.66 g/mol. Its IUPAC name is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID106766987
Molecular FormulaC12H6ClF3N4
Molecular Weight298.66 g/mol
Exact Mass298.02
IUPAC Name2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccccc1Nc1cc(Cl)nc(C(F)(F)F)n1
InChIInChI=1S/C12H6ClF3N4/c13-9-5-10(20-11(19-9)12(14,15)16)18-8-4-2-1-3-7(8)6-17/h1-5H,(H,18,19,20)
InChIKeyDEXNTTFXBODGMX-UHFFFAOYSA-N
XLogP3.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.66
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]amino]benzonitrile
CID 102715383
6-chloro-N-(3-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766928
6-chloro-N-(5-chloro-2-fluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767179
2-[[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112877966
N-(5-bromo-2-chlorophenyl)-6-chloro-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767723
6-chloro-N-(2-fluoro-4-methylphenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106766917
6-chloro-2-(trifluoromethyl)-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 87998594
2-[[6-(3-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]amino]benzonitrile
CID 112878078
2-[[5-[4-chloro-2-(trifluoromethyl)anilino]-1,2,4-triazin-3-yl]amino]benzonitrile
CID 112969479
6-chloro-N-(3,5-difluorophenyl)-2-(trifluoromethyl)pyrimidin-4-amine
CID 106767003
2-[[2-(2-cyanoanilino)-6-methylpyrimidin-4-yl]amino]benzonitrile
CID 112932302
3-[[6-amino-2-(trifluoromethyl)pyrimidin-4-yl]amino]-4-chlorobenzonitrile
CID 106772546

Frequently Asked Questions

What is the IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (CID 106766987) is 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccccc1Nc1cc(Cl)nc(C(F)(F)F)n1.
What is the InChIKey of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is DEXNTTFXBODGMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF3N4/c13-9-5-10(20-11(19-9)12(14,15)16)18-8-4-2-1-3-7(8)6-17/h1-5H,(H,18,19,20).
What are the key properties of 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 298.66 g/mol, XLogP of 3.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 106766987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).