1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone

C14H15BrF2O — CID 114224567

IUPAC1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrF2O/c15-12-5-1-4-11(8-12)13(18)7-10-3-2-6-14(16,17)9-10/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyIRDAJCZFOXJMNO-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.85
Rot. Bonds3

About 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone

1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone (PubChem CID 114224567) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
PubChem CID114224567
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
SMILESO=C(CC1CCCC(F)(F)C1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrF2O/c15-12-5-1-4-11(8-12)13(18)7-10-3-2-6-14(16,17)9-10/h1,4-5,8,10H,2-3,6-7,9H2
InChIKeyIRDAJCZFOXJMNO-UHFFFAOYSA-N
XLogP4.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)-2-cyclopentylethanone
CID 62620769
1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
1-(2-amino-5-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224634
N-[(3-bromophenyl)methyl]-1-(3,3-difluorocyclohexyl)methanamine
CID 114223764
1-(4-amino-3-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225535
1-(3-bromophenyl)-2-(thian-4-yl)ethanone
CID 83136559
1-(2,5-dibromothiophen-3-yl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114225680
1-(4-bromo-2-methylphenyl)-2-(3,3-difluorocyclopentyl)ethanone
CID 114224654
1-(3-bromophenyl)-2-(cyclopentylmethylsulfanyl)ethanone
CID 63119723
1-(3-bromophenyl)-2-(cyclopentylmethylsulfinyl)ethanone
CID 64640185
1-(3-bromophenyl)-2-cyclohexylsulfanylethanone
CID 60645355
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone (CID 114224567) is 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone is O=C(CC1CCCC(F)(F)C1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
The InChIKey is IRDAJCZFOXJMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c15-12-5-1-4-11(8-12)13(18)7-10-3-2-6-14(16,17)9-10/h1,4-5,8,10H,2-3,6-7,9H2.
What are the key properties of 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone?
1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone has a molecular weight of 317.17 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(3,3-difluorocyclohexyl)ethanone is sourced from PubChem (CID 114224567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).