3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one

C15H18BrFO2 — CID 103457440

IUPAC3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
SMILESO=C(Cc1ccc(Br)cc1F)C(O)C1CCCCC1
InChIInChI=1S/C15H18BrFO2/c16-12-7-6-11(13(17)9-12)8-14(18)15(19)10-4-2-1-3-5-10/h6-7,9-10,15,19H,1-5,8H2
InChIKeyIYTIMHYRQWDHJZ-UHFFFAOYSA-N
MW329.21 g/mol
LogP3.64
Rot. Bonds4

About 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one

3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one (PubChem CID 103457440) has the molecular formula C15H18BrFO2 and a molecular weight of 329.21 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
PubChem CID103457440
Molecular FormulaC15H18BrFO2
Molecular Weight329.21 g/mol
Exact Mass328.05
IUPAC Name3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
SMILESO=C(Cc1ccc(Br)cc1F)C(O)C1CCCCC1
InChIInChI=1S/C15H18BrFO2/c16-12-7-6-11(13(17)9-12)8-14(18)15(19)10-4-2-1-3-5-10/h6-7,9-10,15,19H,1-5,8H2
InChIKeyIYTIMHYRQWDHJZ-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-chloro-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457499
3-(2-bromophenyl)-1-cyclohexyl-1-hydroxypropan-2-one
CID 103457619
2-(4-bromo-2-fluorophenyl)-1-cycloheptylethanamine
CID 65399396
(R)-(4-bromo-2-fluorophenyl)-cyclohexylmethanol
CID 97027176
3-amino-1-(4-bromo-2-fluorophenyl)butan-2-one
CID 116551805
(R)-(4-bromo-2-fluorophenyl)-cyclopentylmethanol
CID 96691275
3-(5-bromo-2-fluorophenyl)-1,1-dicyclopropylpropan-2-one
CID 112743598
2-(4-bromo-2-fluorophenyl)acetyl iodide
CID 90435604
3-(3-bromo-5-fluorophenyl)-1-cyclopropyl-1-hydroxypropan-2-one
CID 103455829
(2S)-2-(4-bromo-2-fluorophenyl)-2-cyclopentylacetic acid
CID 125466606
2-(4-bromo-2-fluorophenyl)-1-(2,2-dimethylcyclohexyl)ethanone
CID 107186821
1-cyclohexyl-3-(2,3-dihydro-1H-inden-5-yl)-1-hydroxypropan-2-one
CID 103457560

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one (CID 103457440) is 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one is O=C(Cc1ccc(Br)cc1F)C(O)C1CCCCC1.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one?
The InChIKey is IYTIMHYRQWDHJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrFO2/c16-12-7-6-11(13(17)9-12)8-14(18)15(19)10-4-2-1-3-5-10/h6-7,9-10,15,19H,1-5,8H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one?
3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one has a molecular weight of 329.21 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-1-cyclohexyl-1-hydroxypropan-2-one is sourced from PubChem (CID 103457440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).