1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine

C12H23F2NO — CID 105165458

IUPAC1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine
SMILESCCCOCC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2NO/c1-3-8-16-9-11(15-2)10-4-6-12(13,14)7-5-10/h10-11,15H,3-9H2,1-2H3
InChIKeyWANZLCCXLIEFAC-UHFFFAOYSA-N
MW235.32 g/mol
LogP2.83
Rot. Bonds6

About 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine

1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine (PubChem CID 105165458) has the molecular formula C12H23F2NO and a molecular weight of 235.32 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine
PubChem CID105165458
Molecular FormulaC12H23F2NO
Molecular Weight235.32 g/mol
Exact Mass235.17
IUPAC Name1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine
SMILESCCCOCC(NC)C1CCC(F)(F)CC1
InChIInChI=1S/C12H23F2NO/c1-3-8-16-9-11(15-2)10-4-6-12(13,14)7-5-10/h10-11,15H,3-9H2,1-2H3
InChIKeyWANZLCCXLIEFAC-UHFFFAOYSA-N
XLogP2.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.32
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine (CID 105165458) is 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine is CCCOCC(NC)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine?
The InChIKey is WANZLCCXLIEFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2NO/c1-3-8-16-9-11(15-2)10-4-6-12(13,14)7-5-10/h10-11,15H,3-9H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine?
1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine has a molecular weight of 235.32 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-N-methyl-2-propoxyethanamine is sourced from PubChem (CID 105165458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).