1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone

C9H5BrClF3O2 — CID 171368036

IUPAC1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)c(C(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C9H5BrClF3O2/c1-16-5-3-2-4(10)6(7(5)11)8(15)9(12,13)14/h2-3H,1H3
InChIKeyIDZPFRRRZYVMRF-UHFFFAOYSA-N
MW317.49 g/mol
LogP3.86
Rot. Bonds2

About 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone

1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone (PubChem CID 171368036) has the molecular formula C9H5BrClF3O2 and a molecular weight of 317.49 g/mol. Its IUPAC name is 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
PubChem CID171368036
Molecular FormulaC9H5BrClF3O2
Molecular Weight317.49 g/mol
Exact Mass315.91
IUPAC Name1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone
SMILESCOc1ccc(Br)c(C(=O)C(F)(F)F)c1Cl
InChIInChI=1S/C9H5BrClF3O2/c1-16-5-3-2-4(10)6(7(5)11)8(15)9(12,13)14/h2-3H,1H3
InChIKeyIDZPFRRRZYVMRF-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

6-bromo-2-chloro-3-methoxybenzenecarbothioamide
CID 134589009
1-(6-amino-2-chloro-3-methoxyphenyl)ethanone
CID 171022433
2-chloro-1-[2-chloro-3-methoxy-6-(trifluoromethyl)phenyl]ethanone
CID 171030166
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
1-bromo-3-chloro-2,4-dimethoxybenzene
CID 53217015
methyl 6-bromo-2-fluoro-3-methoxybenzoate
CID 67053695
2-bromo-1-(2-chloro-6-fluoro-3-methoxyphenyl)ethanone
CID 171007000
methyl 2,6-dichloro-3-methoxybenzoate
CID 72942143
6-bromo-2,3-dimethoxybenzoic acid
CID 11054430
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
2-acetyl-3-bromo-6-methoxybenzaldehyde
CID 171009062

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone (CID 171368036) is 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone is COc1ccc(Br)c(C(=O)C(F)(F)F)c1Cl.
What is the InChIKey of 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
The InChIKey is IDZPFRRRZYVMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClF3O2/c1-16-5-3-2-4(10)6(7(5)11)8(15)9(12,13)14/h2-3H,1H3.
What are the key properties of 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone?
1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone has a molecular weight of 317.49 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromo-2-chloro-3-methoxyphenyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 171368036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).