4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene

C12H15BrF2O2 — CID 166440390

IUPAC4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(F)F)cc1OC
InChIInChI=1S/C12H15BrF2O2/c1-16-10-4-3-8(6-11(10)17-2)5-9(13)7-12(14)15/h3-4,6,9,12H,5,7H2,1-2H3
InChIKeyBMKVRAHHPYSXPW-UHFFFAOYSA-N
MW309.15 g/mol
LogP3.66
Rot. Bonds6

About 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene

4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene (PubChem CID 166440390) has the molecular formula C12H15BrF2O2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
PubChem CID166440390
Molecular FormulaC12H15BrF2O2
Molecular Weight309.15 g/mol
Exact Mass308.02
IUPAC Name4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene
SMILESCOc1ccc(CC(Br)CC(F)F)cc1OC
InChIInChI=1S/C12H15BrF2O2/c1-16-10-4-3-8(6-11(10)17-2)5-9(13)7-12(14)15/h3-4,6,9,12H,5,7H2,1-2H3
InChIKeyBMKVRAHHPYSXPW-UHFFFAOYSA-N
XLogP3.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-4-methylpentyl)-1,2-dimethoxybenzene
CID 55148976
4-(2-bromo-4,5,5-trimethylhexyl)-1,2-dimethoxybenzene
CID 63834565
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
(2S)-2-bromo-3-(3,4-dimethoxyphenyl)propanoic acid
CID 11077082
(3R)-4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 130440860
4-(3,4-dimethoxyphenyl)-3-hydroxybutan-2-one
CID 11276143
4-bromo-2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-1-fluorobenzene
CID 63544125
4-(2-bromo-2-cyclopentylethyl)-1,2-dimethoxybenzene
CID 63017232
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 61097509
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-3-methoxythiophene
CID 81129753
4-(3-chloro-2-methylpropyl)-1,2-dimethoxybenzene
CID 64666940
2-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]-4-methoxythiophene
CID 81129544

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene?
The IUPAC name of 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene (CID 166440390) is 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene.
What is the SMILES notation for 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene?
The canonical SMILES for 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene is COc1ccc(CC(Br)CC(F)F)cc1OC.
What is the InChIKey of 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene?
The InChIKey is BMKVRAHHPYSXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2/c1-16-10-4-3-8(6-11(10)17-2)5-9(13)7-12(14)15/h3-4,6,9,12H,5,7H2,1-2H3.
What are the key properties of 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene?
4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene has a molecular weight of 309.15 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4,4-difluorobutyl)-1,2-dimethoxybenzene is sourced from PubChem (CID 166440390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).