2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde

C10H7Br2F3O2 — CID 87516080

IUPAC2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
SMILESCOc1ccc(C(Br)(Br)C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H7Br2F3O2/c1-17-6-2-3-7(9(11,12)5-16)8(4-6)10(13,14)15/h2-5H,1H3
InChIKeyBVWQJWKLJHAKPG-UHFFFAOYSA-N
MW375.97 g/mol
LogP3.86
Rot. Bonds3

About 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde

2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde (PubChem CID 87516080) has the molecular formula C10H7Br2F3O2 and a molecular weight of 375.97 g/mol. Its IUPAC name is 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde.

Molecular Properties

Compound Name2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
PubChem CID87516080
Molecular FormulaC10H7Br2F3O2
Molecular Weight375.97 g/mol
Exact Mass373.88
IUPAC Name2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde
SMILESCOc1ccc(C(Br)(Br)C=O)c(C(F)(F)F)c1
InChIInChI=1S/C10H7Br2F3O2/c1-17-6-2-3-7(9(11,12)5-16)8(4-6)10(13,14)15/h2-5H,1H3
InChIKeyBVWQJWKLJHAKPG-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.97
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-methoxy-2-(trifluoromethyl)phenyl]propan-2-amine
CID 117337731
(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
CID 125449632
4-methoxy-2-(trifluoromethyl)aniline
CID 22601721
dibromo-[5-methoxy-2-(trifluoromethyl)phenyl]phosphane
CID 23135573
2-ethenyl-4-methoxy-1-(trifluoromethyl)benzene
CID 167531102
1-[4-methoxy-2-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 130319279
4-methoxy-1-propan-2-yl-2-(trifluoromethyl)benzene
CID 20755055
1-isocyanato-4-methoxy-2-(trifluoromethyl)benzene
CID 155977708
[4-methoxy-2-(trifluoromethyl)phenyl]methanethiol
CID 162580315
2-(2,5-dimethoxyphenyl)-2-methylpropanal
CID 82077627
4-tert-butyl-2-ethyl-1-methylbenzene;1-tert-butyl-4-methoxybenzene;1-tert-butyl-4-methoxy-2-(trifluoromethyl)benzene;methane
CID 160602599
1-[4-methoxy-2,6-bis(trifluoromethyl)phenyl]ethanone
CID 134640576

Frequently Asked Questions

What is the IUPAC name of 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde?
The IUPAC name of 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde (CID 87516080) is 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde.
What is the SMILES notation for 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde?
The canonical SMILES for 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde is COc1ccc(C(Br)(Br)C=O)c(C(F)(F)F)c1.
What is the InChIKey of 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde?
The InChIKey is BVWQJWKLJHAKPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7Br2F3O2/c1-17-6-2-3-7(9(11,12)5-16)8(4-6)10(13,14)15/h2-5H,1H3.
What are the key properties of 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde?
2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde has a molecular weight of 375.97 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-[4-methoxy-2-(trifluoromethyl)phenyl]acetaldehyde is sourced from PubChem (CID 87516080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).