3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal

C10H7BrClF3O — CID 65489656

IUPAC3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
SMILESO=CC(Cl)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7BrClF3O/c11-8-2-6(3-9(12)5-16)1-7(4-8)10(13,14)15/h1-2,4-5,9H,3H2
InChIKeyNEFPWEJWIQGNIF-UHFFFAOYSA-N
MW315.52 g/mol
LogP3.82
Rot. Bonds3

About 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal

3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal (PubChem CID 65489656) has the molecular formula C10H7BrClF3O and a molecular weight of 315.52 g/mol. Its IUPAC name is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal.

Molecular Properties

Compound Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
PubChem CID65489656
Molecular FormulaC10H7BrClF3O
Molecular Weight315.52 g/mol
Exact Mass313.93
IUPAC Name3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal
SMILESO=CC(Cl)Cc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7BrClF3O/c11-8-2-6(3-9(12)5-16)1-7(4-8)10(13,14)15/h1-2,4-5,9H,3H2
InChIKeyNEFPWEJWIQGNIF-UHFFFAOYSA-N
XLogP3.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanoate
CID 83197622
3-bromo-4-[3-bromo-5-(trifluoromethyl)phenyl]butan-2-one
CID 65489655
2-bromo-1-[3-bromo-5-(trifluoromethyl)phenyl]-4-methylpentan-3-one
CID 65489263
3-[3-bromo-5-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738241
1-bromo-3-[3-bromo-5-(trifluoromethyl)phenyl]propan-2-one
CID 134616516
2-[3-bromo-5-(trifluoromethyl)phenyl]-N-methylethanamine
CID 117108110
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880874
(2R)-2-fluoro-3-[3-(trifluoromethyl)phenyl]propanal
CID 70677220
formyl chloride;1,3,5-tris(trifluoromethyl)benzene
CID 174890856
3-bromo-5-(trifluoromethyl)benzenesulfonyl chloride
CID 2778610
3-bromo-4-[3-chloro-5-(trifluoromethyl)phenyl]butan-2-one
CID 116700838
1-[[3-bromo-5-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
CID 138985674

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal?
The IUPAC name of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal (CID 65489656) is 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal.
What is the SMILES notation for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal?
The canonical SMILES for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal is O=CC(Cl)Cc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal?
The InChIKey is NEFPWEJWIQGNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrClF3O/c11-8-2-6(3-9(12)5-16)1-7(4-8)10(13,14)15/h1-2,4-5,9H,3H2.
What are the key properties of 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal?
3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal has a molecular weight of 315.52 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-(trifluoromethyl)phenyl]-2-chloropropanal is sourced from PubChem (CID 65489656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).