1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

C13H17ClF3N3O — CID 106767948

IUPAC1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCCCCC1
InChIInChI=1S/C13H17ClF3N3O/c14-9-7-10(20-11(19-9)13(15,16)17)18-8-12(21)5-3-1-2-4-6-12/h7,21H,1-6,8H2,(H,18,19,20)
InChIKeyRYAGDKDXYJFUJG-UHFFFAOYSA-N
MW323.75 g/mol
LogP3.65
Rot. Bonds3

About 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol

1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (PubChem CID 106767948) has the molecular formula C13H17ClF3N3O and a molecular weight of 323.75 g/mol. Its IUPAC name is 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
PubChem CID106767948
Molecular FormulaC13H17ClF3N3O
Molecular Weight323.75 g/mol
Exact Mass323.10
IUPAC Name1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol
SMILESOC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCCCCC1
InChIInChI=1S/C13H17ClF3N3O/c14-9-7-10(20-11(19-9)13(15,16)17)18-8-12(21)5-3-1-2-4-6-12/h7,21H,1-6,8H2,(H,18,19,20)
InChIKeyRYAGDKDXYJFUJG-UHFFFAOYSA-N
XLogP3.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.75
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The IUPAC name of 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol (CID 106767948) is 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is OC1(CNc2cc(Cl)nc(C(F)(F)F)n2)CCCCCC1.
What is the InChIKey of 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
The InChIKey is RYAGDKDXYJFUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3O/c14-9-7-10(20-11(19-9)13(15,16)17)18-8-12(21)5-3-1-2-4-6-12/h7,21H,1-6,8H2,(H,18,19,20).
What are the key properties of 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol?
1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol has a molecular weight of 323.75 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]cycloheptan-1-ol is sourced from PubChem (CID 106767948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).