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

C15H17BrF2O — CID 107538024

IUPAC(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(F)c(F)c2Br)CC1C
InChIInChI=1S/C15H17BrF2O/c1-8-3-4-10(7-9(8)2)15(19)11-5-6-12(17)14(18)13(11)16/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyHHRQUGJORUVIOF-UHFFFAOYSA-N
MW331.20 g/mol
LogP4.98
Rot. Bonds2

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

(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone (PubChem CID 107538024) has the molecular formula C15H17BrF2O and a molecular weight of 331.20 g/mol. Its IUPAC name is (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
PubChem CID107538024
Molecular FormulaC15H17BrF2O
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Name(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone
SMILESCC1CCC(C(=O)c2ccc(F)c(F)c2Br)CC1C
InChIInChI=1S/C15H17BrF2O/c1-8-3-4-10(7-9(8)2)15(19)11-5-6-12(17)14(18)13(11)16/h5-6,8-10H,3-4,7H2,1-2H3
InChIKeyHHRQUGJORUVIOF-UHFFFAOYSA-N
XLogP4.98
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.98
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

(2-bromo-3,4-difluorophenyl)-(3-methylcyclohexyl)methanone
CID 107538200
(2-bromo-3,4-difluorophenyl)-cyclobutylmethanone
CID 107538146
(4-chloro-2-fluorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 64739429
(2-bromo-5-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026831
(2-bromo-3,4-difluorophenyl)-(oxolan-3-yl)methanone
CID 107538180
(5-bromo-2-chlorophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975403
(3-bromo-2-methylphenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114975482
2-bicyclo[2.2.1]heptanyl-(2-bromo-3,4-difluorophenyl)methanone
CID 114245834
(2-bromo-5-iodophenyl)-(3,4-dimethylcyclohexyl)methanone
CID 114026832
(3-methylcyclohexyl)-(2,3,4-trifluorophenyl)methanone
CID 62964101
(3-ethylcyclopentyl)-(2,3,4-trifluorophenyl)methanone
CID 65407174
2-bromo-3,4-difluorobenzoic acid
CID 22621204

Frequently Asked Questions

What is the IUPAC name of (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone?
The IUPAC name of (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone (CID 107538024) is (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone is CC1CCC(C(=O)c2ccc(F)c(F)c2Br)CC1C.
What is the InChIKey of (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone?
The InChIKey is HHRQUGJORUVIOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrF2O/c1-8-3-4-10(7-9(8)2)15(19)11-5-6-12(17)14(18)13(11)16/h5-6,8-10H,3-4,7H2,1-2H3.
What are the key properties of (2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone?
(2-bromo-3,4-difluorophenyl)-(3,4-dimethylcyclohexyl)methanone has a molecular weight of 331.20 g/mol, XLogP of 4.98, 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)-(3,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 107538024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).