2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid

C15H18ClFO2 — CID 105396241

IUPAC2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C15H18ClFO2/c1-2-9-3-5-11(15(18)19)12(7-9)13-8-10(17)4-6-14(13)16/h4,6,8-9,11-12H,2-3,5,7H2,1H3,(H,18,19)
InChIKeyXGGACKBUQHAHNQ-UHFFFAOYSA-N
MW284.76 g/mol
LogP4.47
Rot. Bonds3

About 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid

2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid (PubChem CID 105396241) has the molecular formula C15H18ClFO2 and a molecular weight of 284.76 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid
PubChem CID105396241
Molecular FormulaC15H18ClFO2
Molecular Weight284.76 g/mol
Exact Mass284.10
IUPAC Name2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid
SMILESCCC1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1
InChIInChI=1S/C15H18ClFO2/c1-2-9-3-5-11(15(18)19)12(7-9)13-8-10(17)4-6-14(13)16/h4,6,8-9,11-12H,2-3,5,7H2,1H3,(H,18,19)
InChIKeyXGGACKBUQHAHNQ-UHFFFAOYSA-N
XLogP4.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.76
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-tert-butyl-2-(2-chloro-5-fluorophenyl)cyclohexane-1-carboxylic acid
CID 105396244
trans-(1S,2S)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888164
cis-(1S,2R)-2-(2,5-difluorophenyl)cyclopropane-1-carboxylic acid
CID 51888162
2-(5-fluoro-2-methylphenyl)cyclobutane-1-carboxylic acid
CID 81008472
2-(2,6-difluoro-3-methylphenyl)-4-ethylcyclohexane-1-carboxylic acid
CID 82828589
4-(2-chloro-5-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 178064324
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
2-(4-tert-butylphenyl)-4-ethylcyclohexane-1-carboxylic acid
CID 81013243
ethyl 2-(2-chloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 67292186
4-ethyl-2-(2-methoxy-3,4-dimethylphenyl)cyclohexane-1-carboxylic acid
CID 103434649
4-ethyl-2-(5-methyl-3-pyridinyl)cyclohexane-1-carboxylic acid
CID 113297402
4-ethyl-2-(2-ethylpyrazol-3-yl)cyclohexane-1-carboxylic acid
CID 81021302

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid (CID 105396241) is 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid is CCC1CCC(C(=O)O)C(c2cc(F)ccc2Cl)C1.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid?
The InChIKey is XGGACKBUQHAHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClFO2/c1-2-9-3-5-11(15(18)19)12(7-9)13-8-10(17)4-6-14(13)16/h4,6,8-9,11-12H,2-3,5,7H2,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid?
2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid has a molecular weight of 284.76 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-4-ethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 105396241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).