3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal

C11H10ClF3O — CID 91884155

IUPAC3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O/c1-7(6-16)4-8-2-3-9(12)5-10(8)11(13,14)15/h2-3,5-7H,4H2,1H3
InChIKeyJBIGVPOVFGXFJC-UHFFFAOYSA-N
MW250.65 g/mol
LogP3.74
Rot. Bonds3

About 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal

3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal (PubChem CID 91884155) has the molecular formula C11H10ClF3O and a molecular weight of 250.65 g/mol. Its IUPAC name is 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal.

Molecular Properties

Compound Name3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal
PubChem CID91884155
Molecular FormulaC11H10ClF3O
Molecular Weight250.65 g/mol
Exact Mass250.04
IUPAC Name3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal
SMILESCC(C=O)Cc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C11H10ClF3O/c1-7(6-16)4-8-2-3-9(12)5-10(8)11(13,14)15/h2-3,5-7H,4H2,1H3
InChIKeyJBIGVPOVFGXFJC-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[4-amino-2-(trifluoromethyl)phenyl]-2-methylpropanal
CID 91884199
3-(2,4-dichlorophenyl)-2-methylpropanal
CID 91884147
3-bromo-4-[4-chloro-2-(trifluoromethyl)phenyl]butan-2-one
CID 55071546
2-bromo-1-[4-chloro-2-(trifluoromethyl)phenyl]-4,4-dimethylpentan-3-one
CID 63489757
1-chloro-5-[3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropyl]-2-propyl-4-(trifluoromethyl)benzene
CID 126732761
4-chloro-2-(2-methylpropyl)-1-(trifluoromethyl)benzene
CID 118359594
ethyl 2-[4-chloro-2-(trifluoromethyl)phenyl]acetate
CID 53419399
3-fluoro-4-(2-methyl-3-oxopropyl)benzoic acid
CID 91884220
3-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoropropanoic acid
CID 162738006
5-chloro-N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-6-methylpyrimidin-4-amine
CID 67890705
1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]-3-fluoro-3-propan-2-ylazetidine
CID 130184584
N-[1-[4-chloro-2-(trifluoromethyl)phenyl]propan-2-yl]-5-iodo-6-methylpyrimidin-4-amine
CID 67602060

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The IUPAC name of 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal (CID 91884155) is 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal.
What is the SMILES notation for 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The canonical SMILES for 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal is CC(C=O)Cc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal?
The InChIKey is JBIGVPOVFGXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClF3O/c1-7(6-16)4-8-2-3-9(12)5-10(8)11(13,14)15/h2-3,5-7H,4H2,1H3.
What are the key properties of 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal?
3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal has a molecular weight of 250.65 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-2-(trifluoromethyl)phenyl]-2-methylpropanal is sourced from PubChem (CID 91884155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).