2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one

C15H18BrFO — CID 55185959

IUPAC2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C15H18BrFO/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyNSPVDRJCUKUQPI-UHFFFAOYSA-N
MW313.21 g/mol
LogP4.53
Rot. Bonds3

About 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one

2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one (PubChem CID 55185959) has the molecular formula C15H18BrFO and a molecular weight of 313.21 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
PubChem CID55185959
Molecular FormulaC15H18BrFO
Molecular Weight313.21 g/mol
Exact Mass312.05
IUPAC Name2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
SMILESCCC1CCC(=O)C(Cc2ccc(Br)cc2F)C1
InChIInChI=1S/C15H18BrFO/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17/h4-5,9-10,12H,2-3,6-8H2,1H3
InChIKeyNSPVDRJCUKUQPI-UHFFFAOYSA-N
XLogP4.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.21
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-[(2-bromo-5-fluorophenyl)methyl]-4-ethylcyclohexan-1-one
CID 63399488
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexane-1-carboxylic acid
CID 81021387
2-[(2-bromo-5-methoxyphenyl)methyl]-4-ethylcyclohexan-1-one
CID 65323404
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933
2-[(2-chloro-6-fluorophenyl)methyl]-4-propylcyclohexan-1-one
CID 55186341
4-ethyl-2-[(1-methylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 82870270
1-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-ol
CID 65147432
2-[(2-fluoro-3-methoxyphenyl)methyl]-4-propylcyclohexan-1-one
CID 104792635
2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63399847
2-(5-bromo-2-fluorophenyl)-1-(3-ethylcyclohexyl)ethanone
CID 65402932
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 81033024
(2S)-N-[(2S)-1-(4-bromo-2-fluorophenyl)propan-2-yl]-5-oxopyrrolidine-2-carboxamide
CID 97211900

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one (CID 55185959) is 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one is CCC1CCC(=O)C(Cc2ccc(Br)cc2F)C1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one?
The InChIKey is NSPVDRJCUKUQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO/c1-2-10-3-6-15(18)12(7-10)8-11-4-5-13(16)9-14(11)17/h4-5,9-10,12H,2-3,6-8H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one?
2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one has a molecular weight of 313.21 g/mol, XLogP of 4.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methyl]-4-ethylcyclohexan-1-one is sourced from PubChem (CID 55185959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).