4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid

C16H21FO3 — CID 63073948

IUPAC4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
SMILESCCC1CCCCC1OCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H21FO3/c1-2-11-5-3-4-6-15(11)20-10-13-8-7-12(16(18)19)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyDAKXWWYQDLIHLB-UHFFFAOYSA-N
MW280.34 g/mol
LogP4.01
Rot. Bonds5

About 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid

4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid (PubChem CID 63073948) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
PubChem CID63073948
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid
SMILESCCC1CCCCC1OCc1ccc(C(=O)O)cc1F
InChIInChI=1S/C16H21FO3/c1-2-11-5-3-4-6-15(11)20-10-13-8-7-12(16(18)19)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H,18,19)
InChIKeyDAKXWWYQDLIHLB-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-fluorobenzoic acid
CID 107881104
3-fluoro-4-[[2-(methylamino)cyclohexyl]oxymethyl]benzamide
CID 102633072
3-bromo-4-[(2-methylcyclohexyl)oxymethyl]benzoic acid
CID 102765387
4-[(2-ethylcyclohexyl)oxymethyl]-5-methylfuran-2-carboxylic acid
CID 62274302
4-(cyclohexylmethoxymethyl)-3-fluorobenzoic acid
CID 63075026
3-chloro-4-[(2-ethylcyclohexyl)oxymethyl]benzenecarbothioamide
CID 102666512
4-(2-ethylcyclohexyl)oxy-3-methoxybenzoic acid
CID 63862114
4-[(2-ethylcyclohexyl)oxymethyl]-3-(trifluoromethyl)aniline
CID 81117330
[2-[(2-fluoro-4-methoxyphenyl)methoxy]cyclohexyl]methanamine
CID 102877277
2-(2-ethylcyclohexyl)oxypyridine-4-carboxylic acid
CID 43095091
4-(cyclopentylsulfanylmethyl)-3-fluorobenzoic acid
CID 55179254
4-(2-ethylcyclohexyl)oxy-1-(4-fluorophenyl)butan-1-one
CID 43793307

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid?
The IUPAC name of 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid (CID 63073948) is 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid is CCC1CCCCC1OCc1ccc(C(=O)O)cc1F.
What is the InChIKey of 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid?
The InChIKey is DAKXWWYQDLIHLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-2-11-5-3-4-6-15(11)20-10-13-8-7-12(16(18)19)9-14(13)17/h7-9,11,15H,2-6,10H2,1H3,(H,18,19).
What are the key properties of 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid?
4-[(2-ethylcyclohexyl)oxymethyl]-3-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 4-[(2-ethylcyclohexyl)oxymethyl]-3-fluorobenzoic acid is sourced from PubChem (CID 63073948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).