(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone

C14H15BrF2O — CID 107538200

IUPAC(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)c2ccc(F)c(F)c2Br)C1
InChIInChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(16)13(17)12(10)15/h5-6,8-9H,2-4,7H2,1H3
InChIKeyYXMGCWLURZJJBD-UHFFFAOYSA-N
MW317.17 g/mol
LogP4.74
Rot. Bonds2

About (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone

(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone (PubChem CID 107538200) has the molecular formula C14H15BrF2O and a molecular weight of 317.17 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
PubChem CID107538200
Molecular FormulaC14H15BrF2O
Molecular Weight317.17 g/mol
Exact Mass316.03
IUPAC Name(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
SMILESCC1CCCC(C(=O)c2ccc(F)c(F)c2Br)C1
InChIInChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(16)13(17)12(10)15/h5-6,8-9H,2-4,7H2,1H3
InChIKeyYXMGCWLURZJJBD-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_2', 'substructure': 'N/A'}

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Related Compounds

(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
CID 107538146
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 107538024
(3-bromo-2,6-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 106941683
(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
CID 107538180
(4-bromothiophen-3-yl)-(3-methylcyclohexyl)methanone
CID 79595510
(3-methylcyclohexyl)-(2-methylphenyl)methanone
CID 54592977
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
(2-methoxy-5-methylphenyl)-(3-methylcyclohexyl)methanone
CID 62795415
[(3S)-3-methylcyclohexyl]-phenylmethanone
CID 134867416
2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 107540332
(4-bromo-2-fluorophenyl)-(3,5-dimethylcyclohexyl)methanone
CID 114905837

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone (CID 107538200) is (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone is CC1CCCC(C(=O)c2ccc(F)c(F)c2Br)C1.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone?
The InChIKey is YXMGCWLURZJJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O/c1-8-3-2-4-9(7-8)14(18)10-5-6-11(16)13(17)12(10)15/h5-6,8-9H,2-4,7H2,1H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone?
(2-bromo-3,4-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 (2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone is sourced from PubChem (CID 107538200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).