1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

C14H16BrF2NO — CID 80661179

IUPAC1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCCC(CBr)C1
InChIInChI=1S/C14H16BrF2NO/c15-8-11-2-1-5-18(9-11)14(19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11H,1-2,5,7-9H2
InChIKeyMTWIMOHNMPPFQX-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.14
Rot. Bonds3

About 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone

1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (PubChem CID 80661179) has the molecular formula C14H16BrF2NO and a molecular weight of 332.19 g/mol. Its IUPAC name is 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
PubChem CID80661179
Molecular FormulaC14H16BrF2NO
Molecular Weight332.19 g/mol
Exact Mass331.04
IUPAC Name1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCCC(CBr)C1
InChIInChI=1S/C14H16BrF2NO/c15-8-11-2-1-5-18(9-11)14(19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11H,1-2,5,7-9H2
InChIKeyMTWIMOHNMPPFQX-UHFFFAOYSA-N
XLogP3.14
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(3R)-1-[2-(3,4-difluorophenyl)acetyl]piperidin-3-yl]propanoic acid
CID 124701583
1-[3-(bromomethyl)piperidin-1-yl]-2-naphthalen-2-ylethanone
CID 80659130
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517329
2-(3,4-difluorophenyl)-1-pyrrolidin-1-ylethanone
CID 71683361
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone
CID 176515881
1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(2-hydroxyphenyl)ethanone
CID 95554785
1-[(3R)-3-aminopiperidin-1-yl]-2-(4-bromo-3-fluorophenyl)ethanone;hydrochloride
CID 176515880
2-fluoro-4-[2-[3-(2-hydroxyethyl)piperidin-1-yl]-2-oxoethyl]benzoic acid
CID 167955546
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone
CID 124517338
2-(3-bromo-4-fluorophenyl)-1-[3-(methylaminomethyl)piperidin-1-yl]ethanone
CID 119397501
1-(3-aminopiperidin-1-yl)-2-(4-fluoro-3-methylphenyl)ethanone
CID 115277195
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The IUPAC name of 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone (CID 80661179) is 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The canonical SMILES for 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCCC(CBr)C1.
What is the InChIKey of 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
The InChIKey is MTWIMOHNMPPFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF2NO/c15-8-11-2-1-5-18(9-11)14(19)7-10-3-4-12(16)13(17)6-10/h3-4,6,11H,1-2,5,7-9H2.
What are the key properties of 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone?
1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone has a molecular weight of 332.19 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)piperidin-1-yl]-2-(3,4-difluorophenyl)ethanone is sourced from PubChem (CID 80661179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).