2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde

C9H6ClF3O2 — CID 146002660

IUPAC2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-7-5-6(3-4-14)1-2-8(7)15-9(11,12)13/h1-2,4-5H,3H2
InChIKeyKJINHPUTYBMDNM-UHFFFAOYSA-N
MW238.59 g/mol
LogP2.98
Rot. Bonds3

About 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde

2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde (PubChem CID 146002660) has the molecular formula C9H6ClF3O2 and a molecular weight of 238.59 g/mol. Its IUPAC name is 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde.

Molecular Properties

Compound Name2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
PubChem CID146002660
Molecular FormulaC9H6ClF3O2
Molecular Weight238.59 g/mol
Exact Mass238.00
IUPAC Name2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde
SMILESO=CCc1ccc(OC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H6ClF3O2/c10-7-5-6(3-4-14)1-2-8(7)15-9(11,12)13/h1-2,4-5H,3H2
InChIKeyKJINHPUTYBMDNM-UHFFFAOYSA-N
XLogP2.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.59
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-chloro-4-(trifluoromethoxy)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

ethyl 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetate
CID 134632922
amino 3-[3-chloro-4-(trifluoromethoxy)phenyl]propanoate
CID 174912242
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
4-[4-(bromomethyl)phenyl]-2-chloro-1-(trifluoromethoxy)benzene
CID 44627771
2-amino-3-[3-chloro-4-(trifluoromethoxy)phenyl]propan-1-ol;hydrochloride
CID 170892599
3-[3-bromo-4-(trifluoromethoxy)phenyl]propanal
CID 134621760
[3-chloro-4-(trifluoromethoxy)phenyl]methyl piperidine-1-carboxylate
CID 66720549
2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
CID 171065908
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-ene-1-thiol
CID 169456410
1-[3-chloro-4-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 171367561
3-[3-chloro-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367865
bromozinc(1+);2-chloro-4-methanidyl-1-(trifluoromethoxy)benzene
CID 146001700

Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde?
The IUPAC name of 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde (CID 146002660) is 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde.
What is the SMILES notation for 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde?
The canonical SMILES for 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde is O=CCc1ccc(OC(F)(F)F)c(Cl)c1.
What is the InChIKey of 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde?
The InChIKey is KJINHPUTYBMDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClF3O2/c10-7-5-6(3-4-14)1-2-8(7)15-9(11,12)13/h1-2,4-5H,3H2.
What are the key properties of 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde?
2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde has a molecular weight of 238.59 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-4-(trifluoromethoxy)phenyl]acetaldehyde is sourced from PubChem (CID 146002660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).