2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid

C17H23FO2 — CID 79418399

IUPAC2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid
SMILESCCC1CCCCC1C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C17H23FO2/c1-2-13-7-3-4-9-15(13)16(17(19)20)11-12-6-5-8-14(18)10-12/h5-6,8,10,13,15-16H,2-4,7,9,11H2,1H3,(H,19,20)
InChIKeyPKGHEVGWMNXFAM-UHFFFAOYSA-N
MW278.37 g/mol
LogP4.29
Rot. Bonds5

About 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid

2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid (PubChem CID 79418399) has the molecular formula C17H23FO2 and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid
PubChem CID79418399
Molecular FormulaC17H23FO2
Molecular Weight278.37 g/mol
Exact Mass278.17
IUPAC Name2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid
SMILESCCC1CCCCC1C(Cc1cccc(F)c1)C(=O)O
InChIInChI=1S/C17H23FO2/c1-2-13-7-3-4-9-15(13)16(17(19)20)11-12-6-5-8-14(18)10-12/h5-6,8,10,13,15-16H,2-4,7,9,11H2,1H3,(H,19,20)
InChIKeyPKGHEVGWMNXFAM-UHFFFAOYSA-N
XLogP4.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(cyclopentylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 61343576
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
4-(3-fluorophenyl)-2,3-dimethylbutanoic acid
CID 81008506
2-(diethylamino)-3-(3-fluorophenyl)propanoic acid
CID 83969897
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
2-(3,5-difluorophenyl)-1-(2-ethylcyclohexyl)ethanamine
CID 63862912
1-[1-(3-fluorophenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 114834766
(2S)-2-(fluoroamino)-3-(3-fluorophenyl)propanoic acid
CID 172693012
(2R)-2-[(3-fluorophenyl)methyl]butanedioic acid
CID 96723137
1-[1-(3-fluorophenyl)-3-methylbutan-2-yl]piperidine-3-carboxylic acid
CID 84751556
2-(2-bicyclo[2.2.1]heptanylmethyl)-3-(3-fluorophenyl)propanoic acid
CID 79558031
N-cyclopentyl-N-ethyl-2-(3-fluorophenyl)acetamide
CID 86926971

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid?
The IUPAC name of 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid (CID 79418399) is 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid.
What is the SMILES notation for 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid?
The canonical SMILES for 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid is CCC1CCCCC1C(Cc1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid?
The InChIKey is PKGHEVGWMNXFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO2/c1-2-13-7-3-4-9-15(13)16(17(19)20)11-12-6-5-8-14(18)10-12/h5-6,8,10,13,15-16H,2-4,7,9,11H2,1H3,(H,19,20).
What are the key properties of 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid?
2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid has a molecular weight of 278.37 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylcyclohexyl)-3-(3-fluorophenyl)propanoic acid is sourced from PubChem (CID 79418399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).