1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene

C9H8BrClF2O — CID 131311635

IUPAC1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene
SMILESCc1cc(Cl)cc(CBr)c1OC(F)F
InChIInChI=1S/C9H8BrClF2O/c1-5-2-7(11)3-6(4-10)8(5)14-9(12)13/h2-3,9H,4H2,1H3
InChIKeyCFUGOZSLCXXWGK-UHFFFAOYSA-N
MW285.51 g/mol
LogP4.14
Rot. Bonds3

About 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene

1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene (PubChem CID 131311635) has the molecular formula C9H8BrClF2O and a molecular weight of 285.51 g/mol. Its IUPAC name is 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene.

Molecular Properties

Compound Name1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene
PubChem CID131311635
Molecular FormulaC9H8BrClF2O
Molecular Weight285.51 g/mol
Exact Mass283.94
IUPAC Name1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene
SMILESCc1cc(Cl)cc(CBr)c1OC(F)F
InChIInChI=1S/C9H8BrClF2O/c1-5-2-7(11)3-6(4-10)8(5)14-9(12)13/h2-3,9H,4H2,1H3
InChIKeyCFUGOZSLCXXWGK-UHFFFAOYSA-N
XLogP4.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.51
LogP ≤ 54.14
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

2-[5-chloro-2-(difluoromethoxy)-3-methylphenyl]acetic acid
CID 171005263
1-(bromomethyl)-5-chloro-3-fluoro-2-methoxybenzene
CID 131593007
2-[5-bromo-2-(difluoromethoxy)-3-methylphenyl]ethanamine
CID 112621644
ethyl 2-[3-(bromomethyl)-2-(difluoromethoxy)-5-methylphenyl]acetate
CID 171016563
2,6-dichloro-3-(difluoromethoxy)-4-methylpyridine
CID 172621334
5-bromo-1-(bromomethyl)-3-methyl-2-pentan-2-yloxybenzene
CID 107896183
ethyl 2-[3-bromo-5-(bromomethyl)-4-(difluoromethoxy)phenyl]acetate
CID 171004231
2-(4-chloro-2,6-dimethylphenoxy)-N-methylpropan-1-amine
CID 62450743
2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
CID 171019584
5-chloro-2-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-1,3-dimethylbenzene
CID 123242846
1-(bromomethyl)-3,5-dichloro-2-(2,4-dimethylpentoxy)benzene
CID 114200333
ethyl 2-[2-(bromomethyl)-4-chloro-6-methylphenyl]acetate
CID 171013601

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene?
The IUPAC name of 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene (CID 131311635) is 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene.
What is the SMILES notation for 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene?
The canonical SMILES for 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene is Cc1cc(Cl)cc(CBr)c1OC(F)F.
What is the InChIKey of 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene?
The InChIKey is CFUGOZSLCXXWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClF2O/c1-5-2-7(11)3-6(4-10)8(5)14-9(12)13/h2-3,9H,4H2,1H3.
What are the key properties of 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene?
1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene has a molecular weight of 285.51 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene is sourced from PubChem (CID 131311635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).