2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

C12H12ClF3N4 — CID 170625964

IUPAC2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4/c13-11-18-6-8(12(14,15)16)10(20-11)19-9-4-2-1-3-7(9)5-17/h6-7,9H,1-4H2,(H,18,19,20)
InChIKeyOMYXKNCRUYVKKF-UHFFFAOYSA-N
MW304.70 g/mol
LogP3.64
Rot. Bonds2

About 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile

2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (PubChem CID 170625964) has the molecular formula C12H12ClF3N4 and a molecular weight of 304.70 g/mol. Its IUPAC name is 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
PubChem CID170625964
Molecular FormulaC12H12ClF3N4
Molecular Weight304.70 g/mol
Exact Mass304.07
IUPAC Name2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile
SMILESN#CC1CCCCC1Nc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N4/c13-11-18-6-8(12(14,15)16)10(20-11)19-9-4-2-1-3-7(9)5-17/h6-7,9H,1-4H2,(H,18,19,20)
InChIKeyOMYXKNCRUYVKKF-UHFFFAOYSA-N
XLogP3.64
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The IUPAC name of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile (CID 170625964) is 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is N#CC1CCCCC1Nc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
The InChIKey is OMYXKNCRUYVKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N4/c13-11-18-6-8(12(14,15)16)10(20-11)19-9-4-2-1-3-7(9)5-17/h6-7,9H,1-4H2,(H,18,19,20).
What are the key properties of 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile?
2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile has a molecular weight of 304.70 g/mol, XLogP of 3.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-5-(trifluoromethyl)pyrimidin-4-yl]amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 170625964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).