[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone

C14H18BrFN2O — CID 86813854

IUPAC[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H18BrFN2O/c1-9(17)11-3-2-6-18(8-11)14(19)10-4-5-13(16)12(15)7-10/h4-5,7,9,11H,2-3,6,8,17H2,1H3
InChIKeyKUFUYBQQCLPPES-UHFFFAOYSA-N
MW329.21 g/mol
LogP2.79
Rot. Bonds2

About [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone

[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone (PubChem CID 86813854) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
PubChem CID86813854
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
SMILESCC(N)C1CCCN(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H18BrFN2O/c1-9(17)11-3-2-6-18(8-11)14(19)10-4-5-13(16)12(15)7-10/h4-5,7,9,11H,2-3,6,8,17H2,1H3
InChIKeyKUFUYBQQCLPPES-UHFFFAOYSA-N
XLogP2.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[3-(1-aminoethyl)piperidin-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879665
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
[(3S)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-(3-fluoro-4-pyrrolidin-1-ylphenyl)methanone
CID 124592263
[3-(1-aminoethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone;hydrochloride
CID 119595025
[3-(1-aminoethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119596663
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-1-methylpyridin-2-one
CID 103793684
[3-(1-aminoethyl)piperidin-1-yl]-(4-iodophenyl)methanone;hydrochloride
CID 119592641
3-[3-(1-aminoethyl)piperidine-1-carbonyl]benzamide;hydrochloride
CID 119595557
(3-bromo-4-fluorophenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855477
[3-(1-aminoethyl)piperidin-1-yl]-(2-bromo-5-methylphenyl)methanone
CID 81112375
[(3S)-3-aminopyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone;hydrochloride
CID 119934528

Frequently Asked Questions

What is the IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The IUPAC name of [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone (CID 86813854) is [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone.
What is the SMILES notation for [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The canonical SMILES for [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone is CC(N)C1CCCN(C(=O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
The InChIKey is KUFUYBQQCLPPES-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-9(17)11-3-2-6-18(8-11)14(19)10-4-5-13(16)12(15)7-10/h4-5,7,9,11H,2-3,6,8,17H2,1H3.
What are the key properties of [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone?
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone has a molecular weight of 329.21 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone is sourced from PubChem (CID 86813854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).