(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone

C15H17BrClFO — CID 106761798

IUPAC(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone
SMILESCC1(C)CCC(C(=O)c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C15H17BrClFO/c1-15(2)7-5-9(6-8-15)14(19)10-3-4-11(16)12(17)13(10)18/h3-4,9H,5-8H2,1-2H3
InChIKeyZFTCCYGRZJSKQY-UHFFFAOYSA-N
MW347.66 g/mol
LogP5.64
Rot. Bonds2

About (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone

(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone (PubChem CID 106761798) has the molecular formula C15H17BrClFO and a molecular weight of 347.66 g/mol. Its IUPAC name is (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone.

Molecular Properties

Compound Name(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone
PubChem CID106761798
Molecular FormulaC15H17BrClFO
Molecular Weight347.66 g/mol
Exact Mass346.01
IUPAC Name(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone
SMILESCC1(C)CCC(C(=O)c2ccc(Br)c(Cl)c2F)CC1
InChIInChI=1S/C15H17BrClFO/c1-15(2)7-5-9(6-8-15)14(19)10-3-4-11(16)12(17)13(10)18/h3-4,9H,5-8H2,1-2H3
InChIKeyZFTCCYGRZJSKQY-UHFFFAOYSA-N
XLogP5.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.66
LogP ≤ 55.64
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-chloro-2,4-difluorophenyl)-(3,3-dimethylcyclobutyl)methanone
CID 167436532
(4-bromo-3-chloro-2-fluorophenyl)-(2-methylpyrrolidin-2-yl)methanone
CID 106764011
(4-bromo-3-chloro-2-fluorophenyl)-(1-methoxycycloheptyl)methanone
CID 106761933
(4-bromo-3-chloro-2-fluorophenyl)-(2-phenylcyclopropyl)methanone
CID 106764298
(4-bromo-3-chloro-2-fluorophenyl)-(3,4-dihydro-2H-chromen-4-yl)methanone
CID 106761804
(4-bromo-3-chloro-2-fluorophenyl)-(2-bromo-5-methylphenyl)methanone
CID 106764260
(2-amino-5-methylphenyl)-(4-bromo-3-chloro-2-fluorophenyl)methanone
CID 106764014
(2-bromo-5-fluorophenyl)-cyclopropylmethanone
CID 114977645
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
(4-bromo-3-chloro-2-fluorophenyl)-(1-methylpyrazol-4-yl)methanone
CID 106761787
(4-bromo-3-chloro-2-fluorophenyl)-pyridin-4-ylmethanone
CID 106761695
(4-bromo-3-chloro-2-fluorophenyl)-(4-fluoro-3-methylphenyl)methanone
CID 106761714

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone?
The IUPAC name of (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone (CID 106761798) is (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone.
What is the SMILES notation for (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone?
The canonical SMILES for (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone is CC1(C)CCC(C(=O)c2ccc(Br)c(Cl)c2F)CC1.
What is the InChIKey of (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone?
The InChIKey is ZFTCCYGRZJSKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrClFO/c1-15(2)7-5-9(6-8-15)14(19)10-3-4-11(16)12(17)13(10)18/h3-4,9H,5-8H2,1-2H3.
What are the key properties of (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone?
(4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone has a molecular weight of 347.66 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chloro-2-fluorophenyl)-(4,4-dimethylcyclohexyl)methanone is sourced from PubChem (CID 106761798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).