2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene

C16H21BrF2O — CID 63435242

IUPAC2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)CCC2CCCCC2)c(F)c1
InChIInChI=1S/C16H21BrF2O/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h9-11,13H,2-8H2,1H3
InChIKeyPBICVUMTOBNCQU-UHFFFAOYSA-N
MW347.24 g/mol
LogP5.77
Rot. Bonds5

About 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene

2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene (PubChem CID 63435242) has the molecular formula C16H21BrF2O and a molecular weight of 347.24 g/mol. Its IUPAC name is 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene.

Molecular Properties

Compound Name2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
PubChem CID63435242
Molecular FormulaC16H21BrF2O
Molecular Weight347.24 g/mol
Exact Mass346.07
IUPAC Name2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene
SMILESCOc1cc(F)c(C(Br)CCC2CCCCC2)c(F)c1
InChIInChI=1S/C16H21BrF2O/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h9-11,13H,2-8H2,1H3
InChIKeyPBICVUMTOBNCQU-UHFFFAOYSA-N
XLogP5.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.24
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[bromo-(2,6-difluoro-4-methoxyphenyl)methyl]cyclooctane
CID 65020983
2-bromo-1-(1-bromo-3-cyclohexylpropyl)-4-methoxybenzene
CID 63443780
2-(1-bromoheptyl)-1,3-difluoro-5-methoxybenzene
CID 114753540
1-(1-bromo-3-cyclohexylpropyl)-2,3,4,5,6-pentamethylbenzene
CID 63437996
3-cyclopentyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561214
1-(1-bromo-3-cyclohexylpropyl)-2,4-difluorobenzene
CID 63441829
3-cyclopentyl-N-ethyl-1-(2-fluoro-4-methoxyphenyl)propan-1-amine
CID 43561458
1-cyclohexyl-1-(2,6-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 54880539
1-cyclooctyl-1-(2,6-difluoro-4-methoxyphenyl)-N-methylmethanamine
CID 65018264
4-bromo-2-(1-bromo-3-cyclopentylpropyl)-1-methoxybenzene
CID 63435537
[2-bromo-2-(2-fluoro-4,5-dimethoxyphenyl)ethyl]cycloheptane
CID 114458761
1-(5-bromo-4-fluoro-2-methoxyphenyl)-3-cyclopentyl-N-methylpropan-1-amine
CID 103394525

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene?
The IUPAC name of 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene (CID 63435242) is 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene.
What is the SMILES notation for 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene?
The canonical SMILES for 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene is COc1cc(F)c(C(Br)CCC2CCCCC2)c(F)c1.
What is the InChIKey of 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene?
The InChIKey is PBICVUMTOBNCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrF2O/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h9-11,13H,2-8H2,1H3.
What are the key properties of 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene?
2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene has a molecular weight of 347.24 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromo-3-cyclohexylpropyl)-1,3-difluoro-5-methoxybenzene is sourced from PubChem (CID 63435242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).