2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde

C11H8ClF3O3 — CID 170837444

IUPAC2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
SMILESCC(=O)C(Cl)c1cc(OC(F)(F)F)ccc1C=O
InChIInChI=1S/C11H8ClF3O3/c1-6(17)10(12)9-4-8(18-11(13,14)15)3-2-7(9)5-16/h2-5,10H,1H3
InChIKeyORBNGCQWCGPZGM-UHFFFAOYSA-N
MW280.63 g/mol
LogP3.27
Rot. Bonds4

About 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde

2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde (PubChem CID 170837444) has the molecular formula C11H8ClF3O3 and a molecular weight of 280.63 g/mol. Its IUPAC name is 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde.

Molecular Properties

Compound Name2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
PubChem CID170837444
Molecular FormulaC11H8ClF3O3
Molecular Weight280.63 g/mol
Exact Mass280.01
IUPAC Name2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde
SMILESCC(=O)C(Cl)c1cc(OC(F)(F)F)ccc1C=O
InChIInChI=1S/C11H8ClF3O3/c1-6(17)10(12)9-4-8(18-11(13,14)15)3-2-7(9)5-16/h2-5,10H,1H3
InChIKeyORBNGCQWCGPZGM-UHFFFAOYSA-N
XLogP3.27
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.63
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloro-2-oxopropyl)-4-(difluoromethoxy)benzaldehyde
CID 170837472
2-[2-formyl-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170998128
2-[2-(1-chloro-2-oxopropyl)-5-(trifluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 170837544
2-(1-chloro-2-oxopropyl)-4-ethylbenzaldehyde
CID 131594697
1-chloro-1-[3-methyl-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134621105
3-[2-(1-chloro-2-oxopropyl)-4-ethoxyphenyl]prop-2-enoic acid
CID 170837470
2-(bromomethyl)-4-(trifluoromethoxy)benzaldehyde
CID 170997735
1-chloro-1-[2-(trifluoromethoxy)-4-(trifluoromethylsulfanyl)phenyl]propan-2-one
CID 166640531
3-[2-(1-bromo-2-oxopropyl)-5-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 170837229
1-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-2-one
CID 134615762
2-(methoxymethoxy)-4-(trifluoromethoxy)benzaldehyde
CID 53465447
1-chloro-1-(2-chloro-5-methoxyphenyl)propan-2-one
CID 131170136

Frequently Asked Questions

What is the IUPAC name of 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde?
The IUPAC name of 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde (CID 170837444) is 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde.
What is the SMILES notation for 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde?
The canonical SMILES for 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde is CC(=O)C(Cl)c1cc(OC(F)(F)F)ccc1C=O.
What is the InChIKey of 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde?
The InChIKey is ORBNGCQWCGPZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF3O3/c1-6(17)10(12)9-4-8(18-11(13,14)15)3-2-7(9)5-16/h2-5,10H,1H3.
What are the key properties of 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde?
2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde has a molecular weight of 280.63 g/mol, XLogP of 3.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloro-2-oxopropyl)-4-(trifluoromethoxy)benzaldehyde is sourced from PubChem (CID 170837444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).