5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid

C15H19FO2 — CID 135195682

IUPAC5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid
SMILESCC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H19FO2/c1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,2-6H2,1H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyNZCTUQCVGGVBCU-ZYHUDNBSSA-N
MW250.31 g/mol
LogP4.21
Rot. Bonds3

About 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid

5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid (PubChem CID 135195682) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid
PubChem CID135195682
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid
SMILESCC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C15H19FO2/c1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,2-6H2,1H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyNZCTUQCVGGVBCU-ZYHUDNBSSA-N
XLogP4.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
CID 107881104
1-[(1R,2R)-2-ethylcyclohexyl]-4-fluorobenzene;5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid;methyl 5-[(1R,2R)-2-(1,3-benzodioxol-5-yloxymethyl)cyclohexyl]-2-fluorobenzoate;methyl 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoate;methyl 2-fluoro-5-[(1R,2R)-2-(hydroxymethyl)cyclohexyl]benzoate;methyl 2-fluoro-5-[(1R,2R)-2-(methylsulfonyloxymethyl)cyclohexyl]benzoate
CID 160576065
2-fluoro-5-pyrrolidin-2-ylbenzoic acid
CID 77131521
2-(2-ethylcyclohexyl)oxy-4-fluorobenzoic acid
CID 107014244
2-(2-ethylcyclohexyl)sulfanylbenzoic acid
CID 63862824
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526
2-[2-(4-fluorophenyl)cyclohexyl]acetic acid
CID 82243391
(2-ethylcyclohexyl) 2-fluoro-5-nitrobenzoate
CID 61340660
2-fluoro-5-[(2-propylpiperidin-1-yl)methyl]benzoic acid
CID 107880904
2-(2-ethylcyclohexyl)oxy-4-methoxybenzoic acid
CID 63862291
2-(2-ethylazepan-1-yl)-3-fluorobenzoic acid
CID 104690126
2-fluoro-5-[[methyl-(2-methylcyclohexyl)amino]methyl]benzoic acid
CID 107880749

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid (CID 135195682) is 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid is CC[C@@H]1CCCC[C@H]1c1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid?
The InChIKey is NZCTUQCVGGVBCU-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19FO2/c1-2-10-5-3-4-6-12(10)11-7-8-14(16)13(9-11)15(17)18/h7-10,12H,2-6H2,1H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid?
5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid has a molecular weight of 250.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid is sourced from PubChem (CID 135195682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).