3-(2,4-difluoro-5-propan-2-ylphenyl)butanal

C13H16F2O — CID 117325497

IUPAC3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
SMILESCC(C)c1cc(C(C)CC=O)c(F)cc1F
InChIInChI=1S/C13H16F2O/c1-8(2)10-6-11(9(3)4-5-16)13(15)7-12(10)14/h5-9H,4H2,1-3H3
InChIKeyZVFGXRVDIZTUJH-UHFFFAOYSA-N
MW226.27 g/mol
LogP3.78
Rot. Bonds4

About 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal

3-(2,4-difluoro-5-propan-2-ylphenyl)butanal (PubChem CID 117325497) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal.

Molecular Properties

Compound Name3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
PubChem CID117325497
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
SMILESCC(C)c1cc(C(C)CC=O)c(F)cc1F
InChIInChI=1S/C13H16F2O/c1-8(2)10-6-11(9(3)4-5-16)13(15)7-12(10)14/h5-9H,4H2,1-3H3
InChIKeyZVFGXRVDIZTUJH-UHFFFAOYSA-N
XLogP3.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 53.78
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-(5-chloro-2-fluorophenyl)butanal
CID 117289601
3-(2-fluoro-5-hydroxy-4-methoxyphenyl)butanal
CID 117302867
3-(5-chloro-2-propan-2-ylphenyl)butanal
CID 117322645
3-[2,3-difluoro-5-(fluoromethyl)phenyl]butanal
CID 117307817
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
1-(2,4-difluoro-5-propan-2-ylphenyl)ethanamine
CID 117288733
3-(4-fluoro-2-methoxy-5-methylphenyl)butanal
CID 117300280
3-[2,3-difluoro-5-(methoxymethyl)phenyl]butanal
CID 117328530
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
3-[3-fluoro-2-(1-fluoroethyl)phenyl]butanal
CID 117302958
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-[5-(difluoromethyl)-2,4-dimethoxyphenyl]butanal
CID 117398999

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal?
The IUPAC name of 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal (CID 117325497) is 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal.
What is the SMILES notation for 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal?
The canonical SMILES for 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal is CC(C)c1cc(C(C)CC=O)c(F)cc1F.
What is the InChIKey of 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal?
The InChIKey is ZVFGXRVDIZTUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-8(2)10-6-11(9(3)4-5-16)13(15)7-12(10)14/h5-9H,4H2,1-3H3.
What are the key properties of 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal?
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal has a molecular weight of 226.27 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-difluoro-5-propan-2-ylphenyl)butanal is sourced from PubChem (CID 117325497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).