2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane

C12H14BrF3O2 — CID 145052147

IUPAC2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
SMILESCCOC.O=CC(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6BrF3O.C3H8O/c10-8(5-14)6-1-3-7(4-2-6)9(11,12)13;1-3-4-2/h1-5,8H;3H2,1-2H3
InChIKeyVPBNFMWVCRXGOC-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.99
Rot. Bonds3

About 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane

2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane (PubChem CID 145052147) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane.

Molecular Properties

Compound Name2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
PubChem CID145052147
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane
SMILESCCOC.O=CC(Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C9H6BrF3O.C3H8O/c10-8(5-14)6-1-3-7(4-2-6)9(11,12)13;1-3-4-2/h1-5,8H;3H2,1-2H3
InChIKeyVPBNFMWVCRXGOC-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.99
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'}

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Related Compounds

1-(1-methoxy-3-methylbutan-2-yl)-4-(trifluoromethyl)benzene
CID 177016674
ethyl (3S)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propanoate
CID 94425179
2-sulfanyl-2-[4-(trifluoromethyl)phenyl]acetaldehyde
CID 173373397
2-bromo-2-[4-(trifluoromethyl)phenyl]ethanimine
CID 142156954
1-(trifluoromethyl)-4-[1-[4-(trifluoromethyl)phenyl]propyl]benzene
CID 89021612
1-[(2S,3S)-3-methylpentan-2-yl]-4-(trifluoromethyl)benzene
CID 162611871
1-methoxy-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 83225734
3-methoxy-1-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62790379
(2S,3R)-2-methyl-4-nitro-3-[4-(trifluoromethyl)phenyl]butanal
CID 101476861
1-[(1S)-1-methoxyethyl]-4-(trifluoromethyl)benzene
CID 71379545
1-[(2R)-1-bromopropan-2-yl]-4-(trifluoromethyl)benzene
CID 97006533
ethyl (3S)-3-amino-2-fluoro-3-[4-(trifluoromethyl)phenyl]propanoate
CID 171245908

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane?
The IUPAC name of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane (CID 145052147) is 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane.
What is the SMILES notation for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane?
The canonical SMILES for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane is CCOC.O=CC(Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane?
The InChIKey is VPBNFMWVCRXGOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrF3O.C3H8O/c10-8(5-14)6-1-3-7(4-2-6)9(11,12)13;1-3-4-2/h1-5,8H;3H2,1-2H3.
What are the key properties of 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane?
2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane has a molecular weight of 327.14 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-[4-(trifluoromethyl)phenyl]acetaldehyde;methoxyethane is sourced from PubChem (CID 145052147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).