2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine

C13H15ClF3N3 — CID 82460857

IUPAC2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCCC2=CCCCC2)nc(Cl)n1
InChIInChI=1S/C13H15ClF3N3/c14-12-19-10(13(15,16)17)8-11(20-12)18-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,18,19,20)
InChIKeyZKECXKROVROKPW-UHFFFAOYSA-N
MW305.73 g/mol
LogP4.45
Rot. Bonds4

About 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 82460857) has the molecular formula C13H15ClF3N3 and a molecular weight of 305.73 g/mol. Its IUPAC name is 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
PubChem CID82460857
Molecular FormulaC13H15ClF3N3
Molecular Weight305.73 g/mol
Exact Mass305.09
IUPAC Name2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine
SMILESFC(F)(F)c1cc(NCCC2=CCCCC2)nc(Cl)n1
InChIInChI=1S/C13H15ClF3N3/c14-12-19-10(13(15,16)17)8-11(20-12)18-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,18,19,20)
InChIKeyZKECXKROVROKPW-UHFFFAOYSA-N
XLogP4.45
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine (CID 82460857) is 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine is FC(F)(F)c1cc(NCCC2=CCCCC2)nc(Cl)n1.
What is the InChIKey of 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ZKECXKROVROKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3/c14-12-19-10(13(15,16)17)8-11(20-12)18-7-6-9-4-2-1-3-5-9/h4,8H,1-3,5-7H2,(H,18,19,20).
What are the key properties of 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 305.73 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(cyclohexen-1-yl)ethyl]-6-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 82460857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).