1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene

C9H9BrF2O — CID 174526673

IUPAC1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
SMILESCOc1ccc(C(C)Br)c(F)c1F
InChIInChI=1S/C9H9BrF2O/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-5H,1-2H3
InChIKeyOQUWEAFFPKLMLO-UHFFFAOYSA-N
MW251.07 g/mol
LogP3.43
Rot. Bonds2

About 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene

1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene (PubChem CID 174526673) has the molecular formula C9H9BrF2O and a molecular weight of 251.07 g/mol. Its IUPAC name is 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene.

Molecular Properties

Compound Name1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
PubChem CID174526673
Molecular FormulaC9H9BrF2O
Molecular Weight251.07 g/mol
Exact Mass249.98
IUPAC Name1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene
SMILESCOc1ccc(C(C)Br)c(F)c1F
InChIInChI=1S/C9H9BrF2O/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-5H,1-2H3
InChIKeyOQUWEAFFPKLMLO-UHFFFAOYSA-N
XLogP3.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 53.43
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

1-(1-bromoethyl)-2,3,4-trimethoxybenzene
CID 61096403
1-(1-bromoethyl)-2-chloro-3,4-dimethoxybenzene
CID 174509995
2-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]phenol
CID 175253078
2,3-difluoro-4-methoxy-N-propan-2-ylaniline
CID 118342449
5-bromo-1-[(2,3-difluoro-4-methoxyphenyl)-fluoromethyl]pyrazole
CID 174506640
2-(3-fluoro-2,4-dimethoxyphenyl)propan-1-amine
CID 84782781
2-(3-bromo-2-fluoro-4-methoxyphenyl)propan-1-ol
CID 117411724
1-bromo-2-ethoxy-3-fluoro-4-methoxybenzene
CID 171000857
1-(2,3-difluoro-4-methoxyphenyl)-2-methylpropan-1-one
CID 58180939
methyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171895946
ethyl 4-(2,3-difluoro-4-methoxyphenyl)-3,4-dihydroxybutanoate
CID 171897738
1-(2,6-difluoro-3-methoxyphenyl)ethanamine
CID 55272050

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene?
The IUPAC name of 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene (CID 174526673) is 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene.
What is the SMILES notation for 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene?
The canonical SMILES for 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene is COc1ccc(C(C)Br)c(F)c1F.
What is the InChIKey of 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene?
The InChIKey is OQUWEAFFPKLMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF2O/c1-5(10)6-3-4-7(13-2)9(12)8(6)11/h3-5H,1-2H3.
What are the key properties of 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene?
1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene has a molecular weight of 251.07 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)-2,3-difluoro-4-methoxybenzene is sourced from PubChem (CID 174526673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).