3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal

C12H14ClFO — CID 117329588

IUPAC3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal
SMILESCC(C)(F)c1ccc(CCC=O)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-12(2,14)10-6-5-9(4-3-7-15)11(13)8-10/h5-8H,3-4H2,1-2H3
InChIKeyOGSVFXHHYARJHH-UHFFFAOYSA-N
MW228.69 g/mol
LogP3.68
Rot. Bonds4

About 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal

3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal (PubChem CID 117329588) has the molecular formula C12H14ClFO and a molecular weight of 228.69 g/mol. Its IUPAC name is 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal.

Molecular Properties

Compound Name3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal
PubChem CID117329588
Molecular FormulaC12H14ClFO
Molecular Weight228.69 g/mol
Exact Mass228.07
IUPAC Name3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal
SMILESCC(C)(F)c1ccc(CCC=O)c(Cl)c1
InChIInChI=1S/C12H14ClFO/c1-12(2,14)10-6-5-9(4-3-7-15)11(13)8-10/h5-8H,3-4H2,1-2H3
InChIKeyOGSVFXHHYARJHH-UHFFFAOYSA-N
XLogP3.68
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.69
LogP ≤ 53.68
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-(2,4-dichlorophenyl)propanal;ethane
CID 143735610
2-chloro-4-(2-fluoropropan-2-yl)-1-(isocyanatomethyl)benzene
CID 117327615
1,2-dichloro-4-(2-fluoropropan-2-yl)benzene
CID 84674781
1-[[2-chloro-4-(2-fluoropropan-2-yl)phenyl]methyl]cyclopropan-1-ol
CID 117358896
2-chloro-1-fluoro-4-(2-fluoropropan-2-yl)benzene
CID 84662941
2-chloro-1-ethyl-4-(trifluoromethyl)benzene;ethane
CID 144611727
2-[2-chloro-4-(1,1-difluoroethyl)phenyl]acetic acid
CID 84698117
1-chloro-4-(2-fluoropropan-2-yl)-2-methylbenzene
CID 166786212
2-(3-chloro-4-propylphenyl)-2-fluoro-N-methylpropan-1-amine
CID 105424649
2-(3-chloro-4-propylphenyl)-2,2-difluoroethanol
CID 105425063
3-[4-(1-hydroxy-2-methylpropan-2-yl)-2-methylphenyl]propanal
CID 139329715
2-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]-2-methylpropan-1-ol
CID 117363935

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal?
The IUPAC name of 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal (CID 117329588) is 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal.
What is the SMILES notation for 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal?
The canonical SMILES for 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal is CC(C)(F)c1ccc(CCC=O)c(Cl)c1.
What is the InChIKey of 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal?
The InChIKey is OGSVFXHHYARJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFO/c1-12(2,14)10-6-5-9(4-3-7-15)11(13)8-10/h5-8H,3-4H2,1-2H3.
What are the key properties of 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal?
3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal has a molecular weight of 228.69 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-chloro-4-(2-fluoropropan-2-yl)phenyl]propanal is sourced from PubChem (CID 117329588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).