1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine

C12H17F2N3 — CID 114216514

IUPAC1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(C2CCCC(F)(F)C2)nc1
InChIInChI=1S/C12H17F2N3/c1-15-6-9-7-16-11(17-8-9)10-3-2-4-12(13,14)5-10/h7-8,10,15H,2-6H2,1H3
InChIKeyBORZGGOHTTXCGZ-UHFFFAOYSA-N
MW241.28 g/mol
LogP2.49
Rot. Bonds3

About 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine

1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine (PubChem CID 114216514) has the molecular formula C12H17F2N3 and a molecular weight of 241.28 g/mol. Its IUPAC name is 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine
PubChem CID114216514
Molecular FormulaC12H17F2N3
Molecular Weight241.28 g/mol
Exact Mass241.14
IUPAC Name1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine
SMILESCNCc1cnc(C2CCCC(F)(F)C2)nc1
InChIInChI=1S/C12H17F2N3/c1-15-6-9-7-16-11(17-8-9)10-3-2-4-12(13,14)5-10/h7-8,10,15H,2-6H2,1H3
InChIKeyBORZGGOHTTXCGZ-UHFFFAOYSA-N
XLogP2.49
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine (CID 114216514) is 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine is CNCc1cnc(C2CCCC(F)(F)C2)nc1.
What is the InChIKey of 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine?
The InChIKey is BORZGGOHTTXCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F2N3/c1-15-6-9-7-16-11(17-8-9)10-3-2-4-12(13,14)5-10/h7-8,10,15H,2-6H2,1H3.
What are the key properties of 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine?
1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine has a molecular weight of 241.28 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-difluorocyclohexyl)pyrimidin-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114216514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).