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

C12H5BrClF3N4 — CID 107800091

IUPAC4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H5BrClF3N4/c13-7-2-1-6(5-18)8(3-7)19-10-4-9(12(15,16)17)20-11(14)21-10/h1-4H,(H,19,20,21)
InChIKeyQFIMLGFZEGIWQX-UHFFFAOYSA-N
MW377.55 g/mol
LogP4.53
Rot. Bonds2

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

4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (PubChem CID 107800091) has the molecular formula C12H5BrClF3N4 and a molecular weight of 377.55 g/mol. Its IUPAC name is 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.

Molecular Properties

Compound Name4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
PubChem CID107800091
Molecular FormulaC12H5BrClF3N4
Molecular Weight377.55 g/mol
Exact Mass375.93
IUPAC Name4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile
SMILESN#Cc1ccc(Br)cc1Nc1cc(C(F)(F)F)nc(Cl)n1
InChIInChI=1S/C12H5BrClF3N4/c13-7-2-1-6(5-18)8(3-7)19-10-4-9(12(15,16)17)20-11(14)21-10/h1-4H,(H,19,20,21)
InChIKeyQFIMLGFZEGIWQX-UHFFFAOYSA-N
XLogP4.53
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-[(2-chloro-6-methylpyrimidin-4-yl)amino]benzonitrile
CID 107800105
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107800073
2-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-4-bromobenzonitrile
CID 107801715
4-bromo-2-[(2,6-diaminopyrimidin-4-yl)amino]benzonitrile
CID 107801777
2-chloro-N-(2-chloro-4-methylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 112694892
N-(2-bromo-3-methylphenyl)-2-chloro-6-(trifluoromethyl)pyrimidin-4-amine
CID 114562802
2-[(2-amino-6-methylpyrimidin-4-yl)amino]-4-bromobenzonitrile
CID 107801787
4-bromo-2-[(5-bromo-6-methyl-2-pyridinyl)amino]benzonitrile
CID 114047759
2-[(6-amino-2-pyridinyl)amino]-4-bromobenzonitrile
CID 114002797
4-bromo-2-(4-chloroanilino)benzonitrile
CID 114901338
2-chloro-N-(4-fluoro-2-methylphenyl)-6-(trifluoromethyl)pyrimidin-4-amine
CID 115649814
4-bromo-2-[(2-chlorothieno[2,3-d]pyrimidin-4-yl)amino]benzonitrile
CID 107800057

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The IUPAC name of 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile (CID 107800091) is 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile.
What is the SMILES notation for 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The canonical SMILES for 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is N#Cc1ccc(Br)cc1Nc1cc(C(F)(F)F)nc(Cl)n1.
What is the InChIKey of 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
The InChIKey is QFIMLGFZEGIWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H5BrClF3N4/c13-7-2-1-6(5-18)8(3-7)19-10-4-9(12(15,16)17)20-11(14)21-10/h1-4H,(H,19,20,21).
What are the key properties of 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile?
4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile has a molecular weight of 377.55 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzonitrile is sourced from PubChem (CID 107800091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).