N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine

C16H24BrFN2 — CID 81002478

IUPACN-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine
SMILESCCCCN1CCC(NCc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H24BrFN2/c1-2-3-8-20-9-6-14(7-10-20)19-12-13-4-5-15(17)16(18)11-13/h4-5,11,14,19H,2-3,6-10,12H2,1H3
InChIKeyISBFUXSLYSTWMI-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.94
Rot. Bonds6

About N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine

N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine (PubChem CID 81002478) has the molecular formula C16H24BrFN2 and a molecular weight of 343.28 g/mol. Its IUPAC name is N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine
PubChem CID81002478
Molecular FormulaC16H24BrFN2
Molecular Weight343.28 g/mol
Exact Mass342.11
IUPAC NameN-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine
SMILESCCCCN1CCC(NCc2ccc(Br)c(F)c2)CC1
InChIInChI=1S/C16H24BrFN2/c1-2-3-8-20-9-6-14(7-10-20)19-12-13-4-5-15(17)16(18)11-13/h4-5,11,14,19H,2-3,6-10,12H2,1H3
InChIKeyISBFUXSLYSTWMI-UHFFFAOYSA-N
XLogP3.94
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine?
The IUPAC name of N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine (CID 81002478) is N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine.
What is the SMILES notation for N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine?
The canonical SMILES for N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine is CCCCN1CCC(NCc2ccc(Br)c(F)c2)CC1.
What is the InChIKey of N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine?
The InChIKey is ISBFUXSLYSTWMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFN2/c1-2-3-8-20-9-6-14(7-10-20)19-12-13-4-5-15(17)16(18)11-13/h4-5,11,14,19H,2-3,6-10,12H2,1H3.
What are the key properties of N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine?
N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine has a molecular weight of 343.28 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine is sourced from PubChem (CID 81002478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).