2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene

C13H15BrF2O — CID 135227009

IUPAC2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C13H15BrF2O/c1-9-2-3-12(11(14)8-9)17-10-4-6-13(15,16)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyHKPHSTOESYGFBB-UHFFFAOYSA-N
MW305.16 g/mol
LogP4.71
Rot. Bonds2

About 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene

2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene (PubChem CID 135227009) has the molecular formula C13H15BrF2O and a molecular weight of 305.16 g/mol. Its IUPAC name is 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene.

Molecular Properties

Compound Name2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene
PubChem CID135227009
Molecular FormulaC13H15BrF2O
Molecular Weight305.16 g/mol
Exact Mass304.03
IUPAC Name2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene
SMILESCc1ccc(OC2CCC(F)(F)CC2)c(Br)c1
InChIInChI=1S/C13H15BrF2O/c1-9-2-3-12(11(14)8-9)17-10-4-6-13(15,16)7-5-10/h2-3,8,10H,4-7H2,1H3
InChIKeyHKPHSTOESYGFBB-UHFFFAOYSA-N
XLogP4.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.16
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-bromo-1-cyclobutyloxy-4-methylbenzene
CID 84702402
4-(2-bromo-4-methylphenoxy)piperidine
CID 26191684
tert-butyl 4-(2-bromo-4-methylphenoxy)piperidine-1-carboxylate
CID 159393378
2-bromo-1-[1-(bromomethyl)cyclopropyl]oxy-4-methylbenzene
CID 126974013
3-(2-bromo-4-methylphenoxy)spiro[3.6]decan-1-ol
CID 66367535
2-cyclopentyloxy-1-methoxy-4-methylbenzene;ethane
CID 142884364
2-(2-bromo-4-methylphenoxy)cyclohexane-1-carbonitrile
CID 43292647
(1R)-1-(3-bromo-4-cyclopentyloxyphenyl)ethanamine
CID 78937703
1-(3-bromo-4-cyclobutyloxyphenyl)cyclopentan-1-amine
CID 117495005
2-bromo-4-(bromomethyl)-1-cyclohexyloxybenzene
CID 63535060
1-(2-bromo-4-methylphenyl)-4,4-difluoropiperidine
CID 117007800
3-bromo-4-(4,4-dimethylcyclohexyl)oxybenzenecarboximidamide
CID 114341188

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene?
The IUPAC name of 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene (CID 135227009) is 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene.
What is the SMILES notation for 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene?
The canonical SMILES for 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene is Cc1ccc(OC2CCC(F)(F)CC2)c(Br)c1.
What is the InChIKey of 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene?
The InChIKey is HKPHSTOESYGFBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrF2O/c1-9-2-3-12(11(14)8-9)17-10-4-6-13(15,16)7-5-10/h2-3,8,10H,4-7H2,1H3.
What are the key properties of 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene?
2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene has a molecular weight of 305.16 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4,4-difluorocyclohexyl)oxy-4-methylbenzene is sourced from PubChem (CID 135227009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).