5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid

C16H21FO3 — CID 107881104

IUPAC5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
SMILESCCC1CCCCC1OCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H21FO3/c1-2-12-5-3-4-6-15(12)20-10-11-7-8-14(17)13(9-11)16(18)19/h7-9,12,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyGIPOHMOXWKJYGI-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.01
Rot. Bonds5

About 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid

5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid (PubChem CID 107881104) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
PubChem CID107881104
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid
SMILESCCC1CCCCC1OCc1ccc(F)c(C(=O)O)c1
InChIInChI=1S/C16H21FO3/c1-2-12-5-3-4-6-15(12)20-10-11-7-8-14(17)13(9-11)16(18)19/h7-9,12,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyGIPOHMOXWKJYGI-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzonitrile
CID 114012388
4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
CID 63073948
5-[(1R,2R)-2-ethylcyclohexyl]-2-fluorobenzoic acid
CID 135195682
2-fluoro-5-[(3-methoxycyclohexyl)oxymethyl]benzoic acid
CID 107881229
3-[3-[(2-ethylcyclohexyl)oxymethyl]phenyl]prop-2-enoic acid
CID 76908772
2-(2-ethylcyclohexyl)oxy-4-fluorobenzoic acid
CID 107014244
4-[(2-ethylcyclohexyl)oxymethyl]-5-methylfuran-2-carboxylic acid
CID 62274302
5-chloro-2-(2-ethylcyclohexyl)oxybenzoic acid
CID 63460526
1-(2,4-difluorophenyl)-2-(2-ethylcyclohexyl)oxyethanone
CID 43798188
5-[(2-ethylcyclohexyl)oxymethyl]-2-methoxyaniline
CID 43094706
2-fluoro-5-(heptoxymethyl)benzoic acid
CID 114012263
2-(2-ethylcyclohexyl)oxy-4-methoxybenzoic acid
CID 63862291

Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid (CID 107881104) is 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid is CCC1CCCCC1OCc1ccc(F)c(C(=O)O)c1.
What is the InChIKey of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid?
The InChIKey is GIPOHMOXWKJYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-2-12-5-3-4-6-15(12)20-10-11-7-8-14(17)13(9-11)16(18)19/h7-9,12,15H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid?
5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethylcyclohexyl)oxymethyl]-2-fluorobenzoic acid is sourced from PubChem (CID 107881104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).