(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone

C13H14BrF2NO — CID 172646628

IUPAC(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrF2NO/c1-8-3-2-4-17(7-8)13(18)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFPGQYFJZYFINNK-UHFFFAOYSA-N
MW318.16 g/mol
LogP3.60
Rot. Bonds1

About (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone

(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone (PubChem CID 172646628) has the molecular formula C13H14BrF2NO and a molecular weight of 318.16 g/mol. Its IUPAC name is (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
PubChem CID172646628
Molecular FormulaC13H14BrF2NO
Molecular Weight318.16 g/mol
Exact Mass317.02
IUPAC Name(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone
SMILESCC1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1
InChIInChI=1S/C13H14BrF2NO/c1-8-3-2-4-17(7-8)13(18)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3
InChIKeyFPGQYFJZYFINNK-UHFFFAOYSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(3S)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646626
tert-butyl N-[(3R)-1-(3-bromo-4,5-difluorobenzoyl)piperidin-3-yl]carbamate
CID 172646625
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623
(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
(4-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113489
(3-bromo-5-fluoro-4-methylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 176513305
[3,5-difluoro-4-(methylamino)phenyl]-(4-methylazepan-1-yl)methanone
CID 63626543
(4-amino-3,5-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 63185506
(3-bromo-5-fluoro-4-methylphenyl)-(4-methylpiperidin-1-yl)methanone
CID 176513313
2-fluoro-3-methyl-5-(3-methylpiperidine-1-carbonyl)benzenesulfonyl chloride
CID 65368020
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393374
(2-fluoro-4-pyridinyl)-[(3S)-3-methylpiperidin-1-yl]methanone
CID 143331282

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone?
The IUPAC name of (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone (CID 172646628) is (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone?
The canonical SMILES for (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone is CC1CCCN(C(=O)c2cc(F)c(F)c(Br)c2)C1.
What is the InChIKey of (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone?
The InChIKey is FPGQYFJZYFINNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2NO/c1-8-3-2-4-17(7-8)13(18)9-5-10(14)12(16)11(15)6-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone?
(3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone has a molecular weight of 318.16 g/mol, XLogP of 3.60, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4,5-difluorophenyl)-(3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 172646628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).