3-(3-fluoro-5-methylphenyl)butanal

C11H13FO — CID 117278356

IUPAC3-(3-fluoro-5-methylphenyl)butanal
SMILESCc1cc(F)cc(C(C)CC=O)c1
InChIInChI=1S/C11H13FO/c1-8-5-10(7-11(12)6-8)9(2)3-4-13/h4-7,9H,3H2,1-2H3
InChIKeyNOJSYQFIIBBBLG-UHFFFAOYSA-N
MW180.22 g/mol
LogP2.83
Rot. Bonds3

About 3-(3-fluoro-5-methylphenyl)butanal

3-(3-fluoro-5-methylphenyl)butanal (PubChem CID 117278356) has the molecular formula C11H13FO and a molecular weight of 180.22 g/mol. Its IUPAC name is 3-(3-fluoro-5-methylphenyl)butanal.

Molecular Properties

Compound Name3-(3-fluoro-5-methylphenyl)butanal
PubChem CID117278356
Molecular FormulaC11H13FO
Molecular Weight180.22 g/mol
Exact Mass180.10
IUPAC Name3-(3-fluoro-5-methylphenyl)butanal
SMILESCc1cc(F)cc(C(C)CC=O)c1
InChIInChI=1S/C11H13FO/c1-8-5-10(7-11(12)6-8)9(2)3-4-13/h4-7,9H,3H2,1-2H3
InChIKeyNOJSYQFIIBBBLG-UHFFFAOYSA-N
XLogP2.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 52.83
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-(3-methoxy-5-methylphenyl)butanal
CID 117283133
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(3,5-difluoro-4-methylsulfanylphenyl)butanal
CID 117332601
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
(3R)-3-phenylbutanal
CID 10877278
3-(3,5-difluoro-2-methoxyphenyl)butanal
CID 117305267
2,3-difluoro-5-(4-oxobutan-2-yl)benzoic acid
CID 117328293
3-(3-amino-4-bromophenyl)butanal
CID 117107539
1-(3-fluoro-5-methylphenyl)-3-methylbutan-1-ol
CID 79691284
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
5-fluoro-2-(4-oxobutan-2-yl)benzoic acid
CID 117300012

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoro-5-methylphenyl)butanal?
The IUPAC name of 3-(3-fluoro-5-methylphenyl)butanal (CID 117278356) is 3-(3-fluoro-5-methylphenyl)butanal.
What is the SMILES notation for 3-(3-fluoro-5-methylphenyl)butanal?
The canonical SMILES for 3-(3-fluoro-5-methylphenyl)butanal is Cc1cc(F)cc(C(C)CC=O)c1.
What is the InChIKey of 3-(3-fluoro-5-methylphenyl)butanal?
The InChIKey is NOJSYQFIIBBBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO/c1-8-5-10(7-11(12)6-8)9(2)3-4-13/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-(3-fluoro-5-methylphenyl)butanal?
3-(3-fluoro-5-methylphenyl)butanal has a molecular weight of 180.22 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoro-5-methylphenyl)butanal is sourced from PubChem (CID 117278356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).