2-[(4-fluoro-3-methoxyphenyl)methyl]butanal

C12H15FO2 — CID 83834776

IUPAC2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
SMILESCCC(C=O)Cc1ccc(F)c(OC)c1
InChIInChI=1S/C12H15FO2/c1-3-9(8-14)6-10-4-5-11(13)12(7-10)15-2/h4-5,7-9H,3,6H2,1-2H3
InChIKeyFDRSHGXCMOCCJE-UHFFFAOYSA-N
MW210.25 g/mol
LogP2.60
Rot. Bonds5

About 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal

2-[(4-fluoro-3-methoxyphenyl)methyl]butanal (PubChem CID 83834776) has the molecular formula C12H15FO2 and a molecular weight of 210.25 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal.

Molecular Properties

Compound Name2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
PubChem CID83834776
Molecular FormulaC12H15FO2
Molecular Weight210.25 g/mol
Exact Mass210.11
IUPAC Name2-[(4-fluoro-3-methoxyphenyl)methyl]butanal
SMILESCCC(C=O)Cc1ccc(F)c(OC)c1
InChIInChI=1S/C12H15FO2/c1-3-9(8-14)6-10-4-5-11(13)12(7-10)15-2/h4-5,7-9H,3,6H2,1-2H3
InChIKeyFDRSHGXCMOCCJE-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-3-methoxyphenyl)-N-methylpropan-2-amine
CID 69036284
1-amino-3-(4-fluoro-3-methoxyphenyl)propan-2-ol
CID 82397890
5-(4-fluoro-3-methoxyphenyl)pentanal
CID 147282830
N-[(4-fluoro-3-methoxyphenyl)methyl]formamide;2-methylpentane
CID 144669442
3-hydroxy-2-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]propanal
CID 171390673
4-(diethoxymethyl)-1-fluoro-2-methoxybenzene
CID 146004738
(2R)-2-acetamido-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 54204153
(4-fluoro-3-methoxyphenyl)methyl-triphenylphosphanium bromide
CID 86613401
(2R)-2-[(4-fluoro-3-methoxyphenyl)methyl-methylamino]butanoic acid
CID 125443485
(4-fluoro-3-methoxyphenyl)-[4-(2-methylpropyl)phenyl]methanol
CID 81289069
4-[1-bromo-2-(4-methoxyphenyl)ethyl]-1-fluoro-2-methoxybenzene
CID 81284823
1-fluoro-4-(2-methylbutyl)-2-propan-2-yloxybenzene
CID 70850763

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal?
The IUPAC name of 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal (CID 83834776) is 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal.
What is the SMILES notation for 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal?
The canonical SMILES for 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal is CCC(C=O)Cc1ccc(F)c(OC)c1.
What is the InChIKey of 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal?
The InChIKey is FDRSHGXCMOCCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO2/c1-3-9(8-14)6-10-4-5-11(13)12(7-10)15-2/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal?
2-[(4-fluoro-3-methoxyphenyl)methyl]butanal 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 2-[(4-fluoro-3-methoxyphenyl)methyl]butanal is sourced from PubChem (CID 83834776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).