4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one

C14H17BrFNO — CID 79119859

IUPAC4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(Cc1cc(Br)ccc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17BrFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3
InChIKeyAWXHZIGAXFTIFQ-UHFFFAOYSA-N
MW314.20 g/mol
LogP3.53
Rot. Bonds3

About 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one

4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one (PubChem CID 79119859) has the molecular formula C14H17BrFNO and a molecular weight of 314.20 g/mol. Its IUPAC name is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one.

Molecular Properties

Compound Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
PubChem CID79119859
Molecular FormulaC14H17BrFNO
Molecular Weight314.20 g/mol
Exact Mass313.05
IUPAC Name4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one
SMILESCN(Cc1cc(Br)ccc1F)C1CCC(=O)CC1
InChIInChI=1S/C14H17BrFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3
InChIKeyAWXHZIGAXFTIFQ-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.20
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-2-[[cyclopropyl(methyl)amino]methyl]benzoic acid
CID 21107188
4-[(2-bromo-5-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120425
N-[(5-bromo-2-fluorophenyl)methyl]-N,5,5-trimethylpyrrolidin-3-amine
CID 115145992
4-bromo-2-fluoro-N-methyl-N-(4-oxocyclohexyl)benzamide
CID 79120141
4-N-[2-(5-bromo-2-fluorophenyl)ethyl]-4-N-methylcyclohexane-1,4-diamine
CID 115149914
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025
4-[(2-chloro-6-fluorophenyl)methyl-methylamino]cyclohexan-1-one
CID 79119937
N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dicyclopropyl-N-methylprop-2-enamide
CID 75404400
N-[(5-bromo-2-fluorophenyl)methyl]-N',N'-dimethylmethanediamine
CID 101043657
4-[(3-bromo-4-methoxyphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120433
N'-[(5-bromo-2-fluorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 43374438
4-[(3,4-dimethylphenyl)methyl-methylamino]cyclohexan-1-one
CID 79120330

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The IUPAC name of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one (CID 79119859) is 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one.
What is the SMILES notation for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The canonical SMILES for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one is CN(Cc1cc(Br)ccc1F)C1CCC(=O)CC1.
What is the InChIKey of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
The InChIKey is AWXHZIGAXFTIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO/c1-17(12-3-5-13(18)6-4-12)9-10-8-11(15)2-7-14(10)16/h2,7-8,12H,3-6,9H2,1H3.
What are the key properties of 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one?
4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one has a molecular weight of 314.20 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-fluorophenyl)methyl-methylamino]cyclohexan-1-one is sourced from PubChem (CID 79119859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).