5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde

C10H6ClF3O2 — CID 171009286

IUPAC5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c1-5(16)7-2-6(4-15)9(11)3-8(7)10(12,13)14/h2-4H,1H3
InChIKeyTWMPYMAZMCHJPL-UHFFFAOYSA-N
MW250.60 g/mol
LogP3.37
Rot. Bonds2

About 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde

5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde (PubChem CID 171009286) has the molecular formula C10H6ClF3O2 and a molecular weight of 250.60 g/mol. Its IUPAC name is 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
PubChem CID171009286
Molecular FormulaC10H6ClF3O2
Molecular Weight250.60 g/mol
Exact Mass250.00
IUPAC Name5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde
SMILESCC(=O)c1cc(C=O)c(Cl)cc1C(F)(F)F
InChIInChI=1S/C10H6ClF3O2/c1-5(16)7-2-6(4-15)9(11)3-8(7)10(12,13)14/h2-4H,1H3
InChIKeyTWMPYMAZMCHJPL-UHFFFAOYSA-N
XLogP3.37
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.60
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-5-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 171003757
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]ethanone
CID 119002578
1-[4,5-dimethyl-2-(trifluoromethyl)phenyl]ethanone
CID 131384993
2-acetyl-5-formyl-4-(trifluoromethyl)benzonitrile
CID 171012150
5-formyl-4-iodo-2-(trifluoromethyl)benzoyl chloride
CID 171021507
1-[2-bromo-5-chloro-4-(trifluoromethyl)phenyl]ethanone
CID 121227611
2-acetyl-5-fluoro-3-(trifluoromethyl)benzaldehyde
CID 171008550
1-[5-fluoro-4-hydroxy-2-(trifluoromethyl)phenyl]ethanone
CID 171016157
2-formyl-4,5-bis(trifluoromethyl)benzoyl chloride
CID 118828279
3-acetyl-4,5-bis(trifluoromethyl)benzaldehyde
CID 118837666
ethyl 5-formyl-2,4-bis(trifluoromethyl)benzoate
CID 134638706
1-[5-amino-4-methyl-2-(trifluoromethyl)phenyl]ethanone
CID 131369725

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde?
The IUPAC name of 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde (CID 171009286) is 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde is CC(=O)c1cc(C=O)c(Cl)cc1C(F)(F)F.
What is the InChIKey of 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde?
The InChIKey is TWMPYMAZMCHJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF3O2/c1-5(16)7-2-6(4-15)9(11)3-8(7)10(12,13)14/h2-4H,1H3.
What are the key properties of 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde?
5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde has a molecular weight of 250.60 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-chloro-4-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 171009286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).