(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone

C14H15BrF2O — CID 106941683

IUPAC(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)12-11(16)6-5-10(15)13(12)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyJBOXJAMSDKZQLN-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.74
Rot. Bonds2

About (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone

(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone (PubChem CID 106941683) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
PubChem CID106941683
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)c2c(F)ccc(Br)c2F)C1
InChIInChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)12-11(16)6-5-10(15)13(12)17/h5-6,8-9H,2-4,7H2,1H3
InChIKeyJBOXJAMSDKZQLN-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.17
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 107538200
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
azetidin-3-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944077
(3-bromo-2,6-difluorophenyl)-pyrrolidin-3-ylmethanone
CID 106944034
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
(4-bromothiophen-3-yl)-(3-methylcyclohexyl)methanone
CID 79595510
(5-chlorofuran-2-yl)-(3-methylcyclohexyl)methanone
CID 106691070
azepan-2-yl-(3-bromo-2,6-difluorophenyl)methanone
CID 106944074
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
3-bromo-2,6-difluorobenzoyl chloride
CID 51000132
(2-bromo-6-fluorophenyl)-cyclopentylmethanone
CID 114885328
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone?
The IUPAC name of (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone (CID 106941683) is (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone.
What is the SMILES notation for (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone?
The canonical SMILES for (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone is CC1CCCC(C(=O)c2c(F)ccc(Br)c2F)C1.
What is the InChIKey of (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone?
The InChIKey is JBOXJAMSDKZQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)12-11(16)6-5-10(15)13(12)17/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone?
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone has a molecular weight of 317.17 g/mol, XLogP of 4.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone is sourced from PubChem (CID 106941683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).