3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid

C16H21FO3 — CID 64731427

IUPAC3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CC(C)CC(OCc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C16H21FO3/c1-10-5-11(2)7-14(6-10)20-9-13-8-12(16(18)19)3-4-15(13)17/h3-4,8,10-11,14H,5-7,9H2,1-2H3,(H,18,19)
InChIKeyIOXRNYMSPWNANI-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.87
Rot. Bonds4

About 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid

3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid (PubChem CID 64731427) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
PubChem CID64731427
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CC(C)CC(OCc2cc(C(=O)O)ccc2F)C1
InChIInChI=1S/C16H21FO3/c1-10-5-11(2)7-14(6-10)20-9-13-8-12(16(18)19)3-4-15(13)17/h3-4,8,10-11,14H,5-7,9H2,1-2H3,(H,18,19)
InChIKeyIOXRNYMSPWNANI-UHFFFAOYSA-N
XLogP3.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-fluoro-3-[[(3-methylcyclobutyl)amino]methyl]benzoic acid
CID 107453364
3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
CID 106199330
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
3-[(4-aminocyclohexyl)oxymethyl]-4-fluorobenzamide
CID 62807937
3-[(3,5-difluorophenoxy)methyl]-4-fluorobenzoic acid
CID 63073644
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
4-fluoro-3-propylbenzoic acid
CID 11745258
4-fluoro-3-[(3-methylcyclohexyl)sulfinylmethyl]benzoic acid
CID 107453551
2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
CID 107908746
5-[(3,5-dimethylcyclohexyl)oxymethyl]-1,2-oxazole-3-carboxylic acid
CID 64730368
3-[(4-chloro-2-methylphenoxy)methyl]-4-fluorobenzoic acid
CID 63531486

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid (CID 64731427) is 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid is CC1CC(C)CC(OCc2cc(C(=O)O)ccc2F)C1.
What is the InChIKey of 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The InChIKey is IOXRNYMSPWNANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-10-5-11(2)7-14(6-10)20-9-13-8-12(16(18)19)3-4-15(13)17/h3-4,8,10-11,14H,5-7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid has a molecular weight of 280.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 64731427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).