2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid

C16H21FO3 — CID 107908702

IUPAC2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CCC(OCc2cc(F)ccc2C(=O)O)CC1C
InChIInChI=1S/C16H21FO3/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)16(18)19/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19)
InChIKeyAKDVLWNMECHVIZ-UHFFFAOYSA-N
MW280.34 g/mol
LogP3.87
Rot. Bonds4

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

2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid (PubChem CID 107908702) has the molecular formula C16H21FO3 and a molecular weight of 280.34 g/mol. Its IUPAC name is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
PubChem CID107908702
Molecular FormulaC16H21FO3
Molecular Weight280.34 g/mol
Exact Mass280.15
IUPAC Name2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
SMILESCC1CCC(OCc2cc(F)ccc2C(=O)O)CC1C
InChIInChI=1S/C16H21FO3/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)16(18)19/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19)
InChIKeyAKDVLWNMECHVIZ-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

2-[(2,6-dimethyloxan-4-yl)oxymethyl]-4-fluorobenzoic acid
CID 107908746
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 107908566
2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzenecarbothioamide
CID 64744378
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
3-[2-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 64745980
2-ethyl-4-fluorobenzoic acid
CID 22101376
[5-[(3,4-dimethylcyclohexyl)oxymethyl]-2-fluorophenyl]boronic acid
CID 64745968
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796
1-bromo-3-[(3,4-dimethylcyclohexyl)oxymethyl]-5-fluorobenzene
CID 79702210
2-(3,4-dimethylcyclohexyl)oxybenzoic acid
CID 64745909
4-fluoro-2-(phenylmethoxymethyl)benzoic acid
CID 107908401

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid (CID 107908702) is 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid is CC1CCC(OCc2cc(F)ccc2C(=O)O)CC1C.
What is the InChIKey of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
The InChIKey is AKDVLWNMECHVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FO3/c1-10-3-5-14(7-11(10)2)20-9-12-8-13(17)4-6-15(12)16(18)19/h4,6,8,10-11,14H,3,5,7,9H2,1-2H3,(H,18,19).
What are the key properties of 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid?
2-[(3,4-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 2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid is sourced from PubChem (CID 107908702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).