1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene

C15H12BrClF2O — CID 116789822

IUPAC1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
SMILESFC(F)(COc1c(Cl)cccc1CBr)c1ccccc1
InChIInChI=1S/C15H12BrClF2O/c16-9-11-5-4-8-13(17)14(11)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2
InChIKeyKCMHTQULQXSZHT-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.41
Rot. Bonds5

About 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene

1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene (PubChem CID 116789822) has the molecular formula C15H12BrClF2O and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene.

Molecular Properties

Compound Name1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
PubChem CID116789822
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
SMILESFC(F)(COc1c(Cl)cccc1CBr)c1ccccc1
InChIInChI=1S/C15H12BrClF2O/c16-9-11-5-4-8-13(17)14(11)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2
InChIKeyKCMHTQULQXSZHT-UHFFFAOYSA-N
XLogP5.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.61
LogP ≤ 55.41
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-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 116790215
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
2-(bromomethyl)-1-chloro-3-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789818
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789802
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
2-[[2-(bromomethyl)-6-chlorophenoxy]methyl]pyrimidine
CID 112613819
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
1-[2-chloro-6-(methylaminomethyl)phenoxy]-2-phenylpropan-2-ol
CID 115952355
1-(bromomethyl)-3-fluoro-2-(2,2,2-trifluoroethoxy)benzene
CID 112614053
1-(bromomethyl)-3-chloro-2-octoxybenzene
CID 112613741
3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
CID 107738275
1-(bromomethyl)-3-chloro-2-[(3-fluorophenyl)methoxy]benzene
CID 112613744

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene?
The IUPAC name of 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene (CID 116789822) is 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene.
What is the SMILES notation for 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene?
The canonical SMILES for 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene is FC(F)(COc1c(Cl)cccc1CBr)c1ccccc1.
What is the InChIKey of 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene?
The InChIKey is KCMHTQULQXSZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c16-9-11-5-4-8-13(17)14(11)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2.
What are the key properties of 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene?
1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene has a molecular weight of 361.61 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene is sourced from PubChem (CID 116789822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).