4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal

C12H15FO2 — CID 174481203

IUPAC4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
SMILESCOc1cc(F)ccc1CC(C)CC=O
InChIInChI=1S/C12H15FO2/c1-9(5-6-14)7-10-3-4-11(13)8-12(10)15-2/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyAUVCPKHCEYWQMM-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.60
Rot. Bonds5

About 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal

4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal (PubChem CID 174481203) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal.

Molecular Properties

Compound Name4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
PubChem CID174481203
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal
SMILESCOc1cc(F)ccc1CC(C)CC=O
InChIInChI=1S/C12H15FO2/c1-9(5-6-14)7-10-3-4-11(13)8-12(10)15-2/h3-4,6,8-9H,5,7H2,1-2H3
InChIKeyAUVCPKHCEYWQMM-UHFFFAOYSA-N
XLogP2.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.25
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-2-methoxyphenyl)propan-2-ol
CID 83675442
ethyl 2-amino-3-(4-fluoro-2-methoxyphenyl)propanoate
CID 170885221
3-(4-bromo-2-methoxyphenyl)-2-methylpropanal
CID 91884164
2-(4-fluoro-2-methoxyphenyl)ethanamine
CID 55254856
4-(18F)fluoro-2-methoxy(18F)benzaldehyde
CID 14816736
4-fluoro-2-methoxybenzaldehyde
CID 2774537
4-(4-methoxyphenyl)-3-methylbutanal
CID 19846631
1-[1-(4-ethyl-3-methoxyphenyl)propan-2-yl]-2,4-difluorobenzene
CID 166661123
2-[5-fluoro-2-(methoxymethyl)phenyl]acetaldehyde
CID 83876007
3-(4-fluoro-2-methoxyphenyl)-3-oxopropanal
CID 55262322
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]acetaldehyde
CID 115223032
2-[5-fluoro-2-(propan-2-yloxymethyl)phenyl]acetaldehyde
CID 83885042

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal?
The IUPAC name of 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal (CID 174481203) is 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal.
What is the SMILES notation for 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal?
The canonical SMILES for 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal is COc1cc(F)ccc1CC(C)CC=O.
What is the InChIKey of 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal?
The InChIKey is AUVCPKHCEYWQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-9(5-6-14)7-10-3-4-11(13)8-12(10)15-2/h3-4,6,8-9H,5,7H2,1-2H3.
What are the key properties of 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal?
4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal has a molecular weight of 210.25 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluoro-2-methoxyphenyl)-3-methylbutanal is sourced from PubChem (CID 174481203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).