1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one

C12H15FO3 — CID 62620066

IUPAC1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C12H15FO3/c1-15-6-5-10(14)7-9-3-4-12(16-2)11(13)8-9/h3-4,8H,5-7H2,1-2H3
InChIKeyWXVRTNUQGDKIQD-UHFFFAOYSA-N
MW226.25 g/mol
LogP1.98
Rot. Bonds6

About 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one

1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one (PubChem CID 62620066) has the molecular formula C12H15FO3 and a molecular weight of 226.25 g/mol. Its IUPAC name is 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
PubChem CID62620066
Molecular FormulaC12H15FO3
Molecular Weight226.25 g/mol
Exact Mass226.10
IUPAC Name1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one
SMILESCOCCC(=O)Cc1ccc(OC)c(F)c1
InChIInChI=1S/C12H15FO3/c1-15-6-5-10(14)7-9-3-4-12(16-2)11(13)8-9/h3-4,8H,5-7H2,1-2H3
InChIKeyWXVRTNUQGDKIQD-UHFFFAOYSA-N
XLogP1.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.25
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-one
CID 82282114
1-(3-fluoro-4-methoxyphenyl)-4-piperidin-4-yloxybutan-2-one
CID 116572161
2-(3-fluoro-4-methoxyphenyl)-N-(3-methoxypropyl)acetamide
CID 110766984
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62622130
4-(3-aminophenyl)-1-(3-fluoro-4-methoxyphenyl)butan-2-one
CID 116603265
1-(2-bromophenyl)-3-(3-fluoro-4-methoxyphenyl)propan-2-one
CID 62829143
1-(3-fluoro-4-methoxyphenyl)-3-(propylamino)propan-2-one
CID 116562712
1-(3-fluoro-4-methoxyphenyl)-3-hydroxy-3-methylbutan-2-one
CID 103446280
1-(3-fluoro-4-methoxyphenyl)pentan-3-one
CID 43175845
1-(3-fluoro-4-methoxyphenyl)-3-hydroxybutan-2-one
CID 103451541
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]acetic acid
CID 154827727
1-(4-chloro-3-fluorophenyl)-5-methoxypentan-2-one
CID 107883978

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one?
The IUPAC name of 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one (CID 62620066) is 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one?
The canonical SMILES for 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one is COCCC(=O)Cc1ccc(OC)c(F)c1.
What is the InChIKey of 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one?
The InChIKey is WXVRTNUQGDKIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FO3/c1-15-6-5-10(14)7-9-3-4-12(16-2)11(13)8-9/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one?
1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one has a molecular weight of 226.25 g/mol, XLogP of 1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methoxyphenyl)-4-methoxybutan-2-one is sourced from PubChem (CID 62620066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).