4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine

C13H25F3N2 — CID 113327713

IUPAC4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine
SMILESCCCC1(CNCCCC(F)(F)F)CCCNC1
InChIInChI=1S/C13H25F3N2/c1-2-5-12(6-3-8-17-10-12)11-18-9-4-7-13(14,15)16/h17-18H,2-11H2,1H3
InChIKeyBDFHCXSCUPWHKD-UHFFFAOYSA-N
MW266.35 g/mol
LogP3.09
Rot. Bonds7

About 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine

4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine (PubChem CID 113327713) has the molecular formula C13H25F3N2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine
PubChem CID113327713
Molecular FormulaC13H25F3N2
Molecular Weight266.35 g/mol
Exact Mass266.20
IUPAC Name4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine
SMILESCCCC1(CNCCCC(F)(F)F)CCCNC1
InChIInChI=1S/C13H25F3N2/c1-2-5-12(6-3-8-17-10-12)11-18-9-4-7-13(14,15)16/h17-18H,2-11H2,1H3
InChIKeyBDFHCXSCUPWHKD-UHFFFAOYSA-N
XLogP3.09
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 53.09
H-Bond Donors ≤ 52
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 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine?
The IUPAC name of 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine (CID 113327713) is 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine.
What is the SMILES notation for 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine?
The canonical SMILES for 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine is CCCC1(CNCCCC(F)(F)F)CCCNC1.
What is the InChIKey of 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine?
The InChIKey is BDFHCXSCUPWHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N2/c1-2-5-12(6-3-8-17-10-12)11-18-9-4-7-13(14,15)16/h17-18H,2-11H2,1H3.
What are the key properties of 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine?
4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine has a molecular weight of 266.35 g/mol, XLogP of 3.09, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[(3-propylpiperidin-3-yl)methyl]butan-1-amine is sourced from PubChem (CID 113327713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).