1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine

C₁₃H₂₁F₂NO — CID 105179389

About 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine

1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine (PubChem CID 105179389) has the molecular formula C₁₃H₂₁F₂NO and a molecular weight of 245.31 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
• PubChem CID: 105179389
• Molecular Formula: C₁₃H₂₁F₂NO
• Molecular Weight: 245.31 g/mol
• Exact Mass: 245.16
• IUPAC Name: 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine
• SMILES: CNC(C1=COCCC1)C1CCC(F)(F)CC1
• InChI: InChI=1S/C13H21F2NO/c1-16-12(11-3-2-8-17-9-11)10-4-6-13(14,15)7-5-10/h9-10,12,16H,2-8H2,1H3
• InChIKey: KMNFBZCMBGCTOG-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	245.31
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?

The IUPAC name of 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine (CID 105179389) is 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine.

What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?

The canonical SMILES for 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine is CNC(C1=COCCC1)C1CCC(F)(F)CC1.

What is the InChIKey of 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?

The InChIKey is KMNFBZCMBGCTOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO/c1-16-12(11-3-2-8-17-9-11)10-4-6-13(14,15)7-5-10/h9-10,12,16H,2-8H2,1H3.

What are the key properties of 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine?

1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine has a molecular weight of 245.31 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,4-difluorocyclohexyl)-1-(3,4-dihydro-2H-pyran-5-yl)-N-methylmethanamine is sourced from PubChem (CID 105179389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 105179389 — identifiers, structure, computed properties (public domain)

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