1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one

C14H19FO2 — CID 103024524

IUPAC1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C14H19FO2/c1-10-7-11(9-12(15)8-10)13(16)5-6-14(2,3)17-4/h7-9H,5-6H2,1-4H3
InChIKeyXTGVIDVCYKOPSW-UHFFFAOYSA-N
MW238.30 g/mol
LogP3.52
Rot. Bonds5

About 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one

1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024524) has the molecular formula C14H19FO2 and a molecular weight of 238.30 g/mol. Its IUPAC name is 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024524
Molecular FormulaC14H19FO2
Molecular Weight238.30 g/mol
Exact Mass238.14
IUPAC Name1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1cc(C)cc(F)c1
InChIInChI=1S/C14H19FO2/c1-10-7-11(9-12(15)8-10)13(16)5-6-14(2,3)17-4/h7-9H,5-6H2,1-4H3
InChIKeyXTGVIDVCYKOPSW-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-5-methylphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024457
1-(3-fluoro-5-methylphenyl)-3-methoxypropan-1-one
CID 79704799
3-(tert-butylamino)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 116557876
1-(3-fluoro-5-methylphenyl)-3-(methylamino)propan-1-one
CID 116561086
4-bromo-1-(3-fluoro-5-methylphenyl)butan-1-one
CID 146006918
2-chloro-1-(3-fluoro-5-methylphenyl)ethanone
CID 91636154
1-(3-fluoro-5-methylphenyl)-4-(methylamino)butan-1-one
CID 116555569
3-(2,2-difluoroethoxy)-1-(3-fluoro-5-methylphenyl)propan-1-one
CID 103147239
4-methoxy-1-(4-methoxy-3-methylphenyl)-4-methylpentan-1-one
CID 103035398
1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
(3-methoxy-3-methylbutyl) 3,5-dimethylbenzenecarboperoxoate
CID 173267390
methyl 3-(3,5-difluorophenyl)-3-oxopropanoate
CID 69051625

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one (CID 103024524) is 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)c1cc(C)cc(F)c1.
What is the InChIKey of 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is XTGVIDVCYKOPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FO2/c1-10-7-11(9-12(15)8-10)13(16)5-6-14(2,3)17-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one?
1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 238.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-5-methylphenyl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).