1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene

C15H12BrClF2O — CID 116789802

IUPAC1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
SMILESFC(F)(COc1c(Br)cccc1CCl)c1ccccc1
InChIInChI=1S/C15H12BrClF2O/c16-13-8-4-5-11(9-17)14(13)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2
InChIKeyNTRSJNUFFBZTNZ-UHFFFAOYSA-N
MW361.61 g/mol
LogP5.36
Rot. Bonds5

About 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene

1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene (PubChem CID 116789802) has the molecular formula C15H12BrClF2O and a molecular weight of 361.61 g/mol. Its IUPAC name is 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene.

Molecular Properties

Compound Name1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
PubChem CID116789802
Molecular FormulaC15H12BrClF2O
Molecular Weight361.61 g/mol
Exact Mass359.97
IUPAC Name1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene
SMILESFC(F)(COc1c(Br)cccc1CCl)c1ccccc1
InChIInChI=1S/C15H12BrClF2O/c16-13-8-4-5-11(9-17)14(13)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2
InChIKeyNTRSJNUFFBZTNZ-UHFFFAOYSA-N
XLogP5.36
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 ≤ 55.36
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-(bromomethyl)-3-chloro-2-(2,2-difluoro-2-phenylethoxy)benzene
CID 116789822
3,5-dibromo-4-(2,2-difluoro-2-phenylethoxy)benzaldehyde
CID 107738275
1-bromo-3-(chloromethyl)-2-(2-fluoroethoxy)benzene
CID 80694612
2-[3-chloro-2-(2,2-difluoro-2-phenylethoxy)phenyl]ethanamine
CID 116790215
1-bromo-3-(chloromethyl)-2-(phenylmethoxymethoxy)benzene
CID 102939932
3-chloro-2-(2,2-difluoro-2-phenylethoxy)aniline
CID 107716169
1-bromo-2-[(4-tert-butylphenyl)methoxy]-3-(chloromethyl)benzene
CID 63534527
1-chloro-3-(chloromethyl)-2-(2,2,2-trifluoroethoxy)benzene
CID 112613555
3,5-dichloro-4-(2,2-difluoro-2-phenylethoxy)aniline
CID 116788470
1-bromo-2-[(2-chloro-3-fluorophenyl)methoxy]-3-(chloromethyl)benzene
CID 112652534
1-bromo-3-(chloromethyl)-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzene
CID 104564252
1-bromo-3-[[2-bromo-6-(chloromethyl)phenoxy]methyl]-2,4-difluorobenzene
CID 106264501

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene?
The IUPAC name of 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene (CID 116789802) is 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene.
What is the SMILES notation for 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene?
The canonical SMILES for 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene is FC(F)(COc1c(Br)cccc1CCl)c1ccccc1.
What is the InChIKey of 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene?
The InChIKey is NTRSJNUFFBZTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClF2O/c16-13-8-4-5-11(9-17)14(13)20-10-15(18,19)12-6-2-1-3-7-12/h1-8H,9-10H2.
What are the key properties of 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene?
1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene has a molecular weight of 361.61 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(chloromethyl)-2-(2,2-difluoro-2-phenylethoxy)benzene is sourced from PubChem (CID 116789802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).