1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one

C15H18BrClFNO — CID 106764052

IUPAC1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)c1ccc(Br)c(Cl)c1F)C1CCCNC1
InChIInChI=1S/C15H18BrClFNO/c1-9(10-3-2-6-19-8-10)7-13(20)11-4-5-12(16)14(17)15(11)18/h4-5,9-10,19H,2-3,6-8H2,1H3
InChIKeyXNPRYCYFBHJYIO-UHFFFAOYSA-N
MW362.67 g/mol
LogP4.45
Rot. Bonds4

About 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one

1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one (PubChem CID 106764052) has the molecular formula C15H18BrClFNO and a molecular weight of 362.67 g/mol. Its IUPAC name is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one.

Molecular Properties

Compound Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one
PubChem CID106764052
Molecular FormulaC15H18BrClFNO
Molecular Weight362.67 g/mol
Exact Mass361.02
IUPAC Name1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one
SMILESCC(CC(=O)c1ccc(Br)c(Cl)c1F)C1CCCNC1
InChIInChI=1S/C15H18BrClFNO/c1-9(10-3-2-6-19-8-10)7-13(20)11-4-5-12(16)14(17)15(11)18/h4-5,9-10,19H,2-3,6-8H2,1H3
InChIKeyXNPRYCYFBHJYIO-UHFFFAOYSA-N
XLogP4.45
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.67
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
CID 116594286
1-naphthalen-1-yl-3-piperidin-3-ylbutan-1-one
CID 116594477
1-(4-methyl-3-pyridinyl)-3-piperidin-3-ylbutan-1-one
CID 116594457
1-(3-chloro-4-fluorophenyl)-4-piperidin-3-ylpentan-2-one
CID 103042622
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]-3-piperidin-3-ylbutanamide
CID 119716767
(3S)-3-[(3S)-piperidin-3-yl]butanoic acid
CID 95732451
3-piperidin-3-ylbutanoic acid
CID 71691534
1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-4-yloxypropan-1-one
CID 106763987
N-(2-chlorophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670792
N-(5-bromo-2-methylphenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119705936
N-(4-bromophenyl)-3-piperidin-3-ylbutanamide;hydrochloride
CID 119670352
(4-chlorophenyl)methyl 3-piperidin-3-ylbutanoate
CID 81046293

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one?
The IUPAC name of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one (CID 106764052) is 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one.
What is the SMILES notation for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one?
The canonical SMILES for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one is CC(CC(=O)c1ccc(Br)c(Cl)c1F)C1CCCNC1.
What is the InChIKey of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one?
The InChIKey is XNPRYCYFBHJYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrClFNO/c1-9(10-3-2-6-19-8-10)7-13(20)11-4-5-12(16)14(17)15(11)18/h4-5,9-10,19H,2-3,6-8H2,1H3.
What are the key properties of 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one?
1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one has a molecular weight of 362.67 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-chloro-2-fluorophenyl)-3-piperidin-3-ylbutan-1-one is sourced from PubChem (CID 106764052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).