N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine

C9H18F2N2O — CID 145311490

IUPACN-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine
SMILESCNOCCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H18F2N2O/c1-12-14-8-2-5-13-6-3-9(10,11)4-7-13/h12H,2-8H2,1H3
InChIKeyVMLGKRMOJFPLQN-UHFFFAOYSA-N
MW208.25 g/mol
LogP1.26
Rot. Bonds5

About N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine

N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine (PubChem CID 145311490) has the molecular formula C9H18F2N2O and a molecular weight of 208.25 g/mol. Its IUPAC name is N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine.

Molecular Properties

Compound NameN-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine
PubChem CID145311490
Molecular FormulaC9H18F2N2O
Molecular Weight208.25 g/mol
Exact Mass208.14
IUPAC NameN-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine
SMILESCNOCCCN1CCC(F)(F)CC1
InChIInChI=1S/C9H18F2N2O/c1-12-14-8-2-5-13-6-3-9(10,11)4-7-13/h12H,2-8H2,1H3
InChIKeyVMLGKRMOJFPLQN-UHFFFAOYSA-N
XLogP1.26
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine?
The IUPAC name of N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine (CID 145311490) is N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine.
What is the SMILES notation for N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine?
The canonical SMILES for N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine is CNOCCCN1CCC(F)(F)CC1.
What is the InChIKey of N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine?
The InChIKey is VMLGKRMOJFPLQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18F2N2O/c1-12-14-8-2-5-13-6-3-9(10,11)4-7-13/h12H,2-8H2,1H3.
What are the key properties of N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine?
N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine has a molecular weight of 208.25 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4,4-difluoropiperidin-1-yl)propoxy]methanamine is sourced from PubChem (CID 145311490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).