1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one

C13H17FO2 — CID 115807583

IUPAC1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cccc(C)c1F
InChIInChI=1S/C13H17FO2/c1-9-5-4-6-11(12(9)14)13(15)10(2)7-8-16-3/h4-6,10H,7-8H2,1-3H3
InChIKeyWTFIHKUMYUJNPW-UHFFFAOYSA-N
MW224.28 g/mol
LogP2.99
Rot. Bonds5

About 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one

1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one (PubChem CID 115807583) has the molecular formula C13H17FO2 and a molecular weight of 224.28 g/mol. Its IUPAC name is 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one.

Molecular Properties

Compound Name1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one
PubChem CID115807583
Molecular FormulaC13H17FO2
Molecular Weight224.28 g/mol
Exact Mass224.12
IUPAC Name1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one
SMILESCOCCC(C)C(=O)c1cccc(C)c1F
InChIInChI=1S/C13H17FO2/c1-9-5-4-6-11(12(9)14)13(15)10(2)7-8-16-3/h4-6,10H,7-8H2,1-3H3
InChIKeyWTFIHKUMYUJNPW-UHFFFAOYSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-1-(2,3-dimethylphenyl)-4-methoxybutan-1-one
CID 116567259
N-(4-bromobutan-2-yl)-2-fluoro-3-methylbenzamide
CID 83179699
4-methoxy-1-(2-methoxy-5-methylphenyl)-2-methylbutan-1-one
CID 115807525
2-fluoro-N-(4-methoxybutan-2-yl)-3-methylaniline
CID 115923356
2-fluoro-N-(5-methoxypentyl)-3-methylbenzamide
CID 103764860
6-amino-1-(2-fluoro-3-methoxyphenyl)-2-methylheptan-1-one
CID 116574297
4-methoxy-2-methyl-1-[2-[2-(methylamino)ethyl]phenyl]butan-1-one
CID 116613237
4-methoxy-2-methyl-1-quinolin-4-ylbutan-1-one
CID 105131611
1-(2,5-dichlorophenyl)-4-methoxy-2-methylbutan-1-one
CID 115807317
3-(2-methoxyethoxy)propyl 2-fluoro-3-methylbenzoate
CID 103407273
2-fluoro-3-methyl-N-propan-2-yloxybenzamide
CID 130778652
1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-amine
CID 105044354

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one?
The IUPAC name of 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one (CID 115807583) is 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one.
What is the SMILES notation for 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one?
The canonical SMILES for 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one is COCCC(C)C(=O)c1cccc(C)c1F.
What is the InChIKey of 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one?
The InChIKey is WTFIHKUMYUJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FO2/c1-9-5-4-6-11(12(9)14)13(15)10(2)7-8-16-3/h4-6,10H,7-8H2,1-3H3.
What are the key properties of 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one?
1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one has a molecular weight of 224.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoro-3-methylphenyl)-4-methoxy-2-methylbutan-1-one is sourced from PubChem (CID 115807583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).