5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one

C21H33FO — CID 142120088

IUPAC5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one
SMILESCCCC(=O)C(CCc1ccc(F)c(C)c1)C(CCC)CCC
InChIInChI=1S/C21H33FO/c1-5-8-18(9-6-2)19(21(23)10-7-3)13-11-17-12-14-20(22)16(4)15-17/h12,14-15,18-19H,5-11,13H2,1-4H3
InChIKeyPTMUICCFGXWMAV-UHFFFAOYSA-N
MW320.49 g/mol
LogP6.27
Rot. Bonds11

About 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one

5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one (PubChem CID 142120088) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one.

Molecular Properties

Compound Name5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one
PubChem CID142120088
Molecular FormulaC21H33FO
Molecular Weight320.49 g/mol
Exact Mass320.25
IUPAC Name5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one
SMILESCCCC(=O)C(CCc1ccc(F)c(C)c1)C(CCC)CCC
InChIInChI=1S/C21H33FO/c1-5-8-18(9-6-2)19(21(23)10-7-3)13-11-17-12-14-20(22)16(4)15-17/h12,14-15,18-19H,5-11,13H2,1-4H3
InChIKeyPTMUICCFGXWMAV-UHFFFAOYSA-N
XLogP6.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(4-fluoro-3-methylphenyl)pentan-3-ol
CID 64515114
4-(4-fluoro-3-methylphenyl)butan-2-ol
CID 64516741
(2S)-2-fluoro-4-(4-fluoro-3-methylphenyl)butan-1-amine
CID 90212776
1-(4-fluoro-3-methylphenyl)-4-methylpentan-3-ol
CID 64515839
1-chloro-4-(4-fluoro-3-methylphenyl)butan-2-one
CID 134085976
1-(4-fluoro-3-methylphenyl)-4,4-dimethylpentan-3-ol
CID 64514428
1-fluoro-2-methyl-4-(2-methylpentyl)benzene
CID 143267587
(2S)-2-[(4-fluoro-3-methylphenyl)methyl]hexanoic acid
CID 159645635
2-[(4-fluoro-3-methylphenyl)methyl]propanedioic acid
CID 170895434
(2S)-2-amino-3-(4-fluoro-3-methylphenyl)propanoic acid;hydrochloride
CID 162344184
2-[[2-(4-fluoro-3-methylphenyl)ethylamino]methyl]-3-methylbutanoic acid
CID 115250409
4-(4-fluoro-3-methylphenyl)-N',N'-dimethylbutanehydrazide
CID 116847682

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one?
The IUPAC name of 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one (CID 142120088) is 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one.
What is the SMILES notation for 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one?
The canonical SMILES for 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one is CCCC(=O)C(CCc1ccc(F)c(C)c1)C(CCC)CCC.
What is the InChIKey of 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one?
The InChIKey is PTMUICCFGXWMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO/c1-5-8-18(9-6-2)19(21(23)10-7-3)13-11-17-12-14-20(22)16(4)15-17/h12,14-15,18-19H,5-11,13H2,1-4H3.
What are the key properties of 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one?
5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one has a molecular weight of 320.49 g/mol, XLogP of 6.27, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-fluoro-3-methylphenyl)ethyl]-6-propylnonan-4-one is sourced from PubChem (CID 142120088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).