1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene

C11H13BrF2O2 — CID 118842066

IUPAC1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
SMILESCOc1c(CCCBr)cccc1OC(F)F
InChIInChI=1S/C11H13BrF2O2/c1-15-10-8(5-3-7-12)4-2-6-9(10)16-11(13)14/h2,4,6,11H,3,5,7H2,1H3
InChIKeyQJGGJBSYASQLST-UHFFFAOYSA-N
MW295.12 g/mol
LogP3.62
Rot. Bonds6

About 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene

1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene (PubChem CID 118842066) has the molecular formula C11H13BrF2O2 and a molecular weight of 295.12 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
PubChem CID118842066
Molecular FormulaC11H13BrF2O2
Molecular Weight295.12 g/mol
Exact Mass294.01
IUPAC Name1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
SMILESCOc1c(CCCBr)cccc1OC(F)F
InChIInChI=1S/C11H13BrF2O2/c1-15-10-8(5-3-7-12)4-2-6-9(10)16-11(13)14/h2,4,6,11H,3,5,7H2,1H3
InChIKeyQJGGJBSYASQLST-UHFFFAOYSA-N
XLogP3.62
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.12
LogP ≤ 53.62
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

methyl 2-(3-bromopropyl)-6-(difluoromethoxy)benzoate
CID 134649446
1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
CID 118853515
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
2-bromo-1-(3-bromopropyl)-3-methoxybenzene
CID 119022579
2-bromo-1-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 119016478
1,5-bis(difluoromethoxy)naphthalene
CID 166641341
3-[2-methoxy-3-(2-methylpropoxy)phenyl]propan-1-ol
CID 82161152
1-(5-bromopentyl)-2-methoxybenzene
CID 18786551
1-(2-chloroethyl)-3-[3-(2-chloroethyl)-2-methoxyphenoxy]-2-methoxybenzene
CID 70074323
3-(2,3-dimethoxyphenyl)-N-methylpropan-1-amine
CID 54776109
1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene
CID 118818980
2-(3-bromopropyl)-1-(difluoromethoxy)-3-(trifluoromethylsulfanyl)benzene
CID 166641262

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene?
The IUPAC name of 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene (CID 118842066) is 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene is COc1c(CCCBr)cccc1OC(F)F.
What is the InChIKey of 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene?
The InChIKey is QJGGJBSYASQLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF2O2/c1-15-10-8(5-3-7-12)4-2-6-9(10)16-11(13)14/h2,4,6,11H,3,5,7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene?
1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene has a molecular weight of 295.12 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene is sourced from PubChem (CID 118842066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).