2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid

C17H23FO2 — CID 79418546

IUPAC2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid
SMILESCC1CCC(C(Cc2ccc(F)cc2)C(=O)O)CC1C
InChIInChI=1S/C17H23FO2/c1-11-3-6-14(9-12(11)2)16(17(19)20)10-13-4-7-15(18)8-5-13/h4-5,7-8,11-12,14,16H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyLZRPCWLJGSGNPL-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.14
Rot. Bonds4

About 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid

2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid (PubChem CID 79418546) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid
PubChem CID79418546
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid
SMILESCC1CCC(C(Cc2ccc(F)cc2)C(=O)O)CC1C
InChIInChI=1S/C17H23FO2/c1-11-3-6-14(9-12(11)2)16(17(19)20)10-13-4-7-15(18)8-5-13/h4-5,7-8,11-12,14,16H,3,6,9-10H2,1-2H3,(H,19,20)
InChIKeyLZRPCWLJGSGNPL-UHFFFAOYSA-N
XLogP4.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)-N-methylethanamine
CID 64739642
2-cyclopropyl-3-[4-(dimethylamino)phenyl]propanoic acid
CID 170903926
2-cyclopropyl-3-pyridin-4-ylpropanoic acid
CID 83829716
1-[1-(3,4-dimethylcyclohexyl)ethyl]-4-fluorobenzene
CID 174725245
2-(4-fluorophenyl)-1-(3-methylcyclopentyl)ethanol
CID 65400541
2-[(4-fluorophenyl)methyl]propanedioic acid
CID 15120643
2-(cyclobutylmethyl)-3-(4-fluorophenyl)propanoic acid
CID 79418626
2-(3,4-difluorophenyl)-1-(3,4-dimethylcyclohexyl)ethanol
CID 115806040
2-(4-fluorophenyl)-1-(3-methylcyclopentyl)ethanamine
CID 65414568
(1S,2R,3S)-3-amino-1-cyclopropyl-4-(4-fluorophenyl)butane-1,2-diol
CID 57030916
1-(3,4-dimethylcyclohexyl)-2-(4-fluorophenyl)sulfanylethanamine
CID 66070153
(2S)-2-amino-3-(4-fluorophenyl)propanoic acid
CID 716312

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid (CID 79418546) is 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid is CC1CCC(C(Cc2ccc(F)cc2)C(=O)O)CC1C.
What is the InChIKey of 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is LZRPCWLJGSGNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-11-3-6-14(9-12(11)2)16(17(19)20)10-13-4-7-15(18)8-5-13/h4-5,7-8,11-12,14,16H,3,6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid?
2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 278.37 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylcyclohexyl)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 79418546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).