4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine

C14H19ClF3N3 — CID 90706654

IUPAC4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(NC2CCCCCCCC2)nc1Cl
InChIInChI=1S/C14H19ClF3N3/c15-12-11(14(16,17)18)9-19-13(21-12)20-10-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2,(H,19,20,21)
InChIKeyMCAWQCMSBXVRQP-UHFFFAOYSA-N
MW321.77 g/mol
LogP5.06
Rot. Bonds2

About 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine

4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 90706654) has the molecular formula C14H19ClF3N3 and a molecular weight of 321.77 g/mol. Its IUPAC name is 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID90706654
Molecular FormulaC14H19ClF3N3
Molecular Weight321.77 g/mol
Exact Mass321.12
IUPAC Name4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1cnc(NC2CCCCCCCC2)nc1Cl
InChIInChI=1S/C14H19ClF3N3/c15-12-11(14(16,17)18)9-19-13(21-12)20-10-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2,(H,19,20,21)
InChIKeyMCAWQCMSBXVRQP-UHFFFAOYSA-N
XLogP5.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.77
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine (CID 90706654) is 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1cnc(NC2CCCCCCCC2)nc1Cl.
What is the InChIKey of 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is MCAWQCMSBXVRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3N3/c15-12-11(14(16,17)18)9-19-13(21-12)20-10-7-5-3-1-2-4-6-8-10/h9-10H,1-8H2,(H,19,20,21).
What are the key properties of 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine?
4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 321.77 g/mol, XLogP of 5.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-cyclononyl-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 90706654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).