(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone

C14H15BrF2O3S — CID 115785925

IUPAC(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C14H15BrF2O3S/c1-21(19,20)10-4-2-3-8(5-10)14(18)13-11(16)6-9(15)7-12(13)17/h6-8,10H,2-5H2,1H3
InChIKeyQSJZHMAIRTWKHR-UHFFFAOYSA-N
MW381.24 g/mol
LogP3.51
Rot. Bonds3

About (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone

(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone (PubChem CID 115785925) has the molecular formula C14H15BrF2O3S and a molecular weight of 381.24 g/mol. Its IUPAC name is (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
PubChem CID115785925
Molecular FormulaC14H15BrF2O3S
Molecular Weight381.24 g/mol
Exact Mass379.99
IUPAC Name(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
SMILESCS(=O)(=O)C1CCCC(C(=O)c2c(F)cc(Br)cc2F)C1
InChIInChI=1S/C14H15BrF2O3S/c1-21(19,20)10-4-2-3-8(5-10)14(18)13-11(16)6-9(15)7-12(13)17/h6-8,10H,2-5H2,1H3
InChIKeyQSJZHMAIRTWKHR-UHFFFAOYSA-N
XLogP3.51
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.24
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluoro-5-methylphenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 115786050
(3-bromo-2-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanone
CID 107957262
1-bromo-3-fluoro-5-(3-methylsulfonylcyclohexyl)oxybenzene
CID 81332358
(3-methylsulfonylcyclohexyl)-pyrimidin-5-ylmethanone
CID 102923191
(3-methylsulfonylcyclohexyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 115785817
(3-methylsulfonylcyclohexyl)-(thiadiazol-4-yl)methanone
CID 105117717
(3-methylfuran-2-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 104799669
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
1-benzothiophen-2-yl-(3-methylsulfonylcyclohexyl)methanone
CID 115786097
(6-methoxypyrimidin-4-yl)-(3-methylsulfonylcyclohexyl)methanone
CID 102950080
(2-bromo-4-fluorophenyl)-(3-methylsulfonylcyclohexyl)methanol
CID 115822082
(3-methylsulfonylcyclohexyl)-pyrrolidin-3-ylmethanone
CID 116568267

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The IUPAC name of (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone (CID 115785925) is (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone is CS(=O)(=O)C1CCCC(C(=O)c2c(F)cc(Br)cc2F)C1.
What is the InChIKey of (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
The InChIKey is QSJZHMAIRTWKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O3S/c1-21(19,20)10-4-2-3-8(5-10)14(18)13-11(16)6-9(15)7-12(13)17/h6-8,10H,2-5H2,1H3.
What are the key properties of (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone?
(4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone has a molecular weight of 381.24 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2,6-difluorophenyl)-(3-methylsulfonylcyclohexyl)methanone is sourced from PubChem (CID 115785925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).