4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid

C17H23FO3 — CID 107908566

IUPAC4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H23FO3/c1-11-6-14(9-17(2,3)8-11)21-10-12-7-13(18)4-5-15(12)16(19)20/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,19,20)
InChIKeyXXCNLMLIXDEHNF-UHFFFAOYSA-N
MW294.37 g/mol
LogP4.26
Rot. Bonds4

About 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid

4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid (PubChem CID 107908566) has the molecular formula C17H23FO3 and a molecular weight of 294.37 g/mol. Its IUPAC name is 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
PubChem CID107908566
Molecular FormulaC17H23FO3
Molecular Weight294.37 g/mol
Exact Mass294.16
IUPAC Name4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
SMILESCC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)(C)C1
InChIInChI=1S/C17H23FO3/c1-11-6-14(9-17(2,3)8-11)21-10-12-7-13(18)4-5-15(12)16(19)20/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,19,20)
InChIKeyXXCNLMLIXDEHNF-UHFFFAOYSA-N
XLogP4.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 54.26
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
2-[(3,4-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 107908702
2-amino-6-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid
CID 104825404
4-fluoro-2-(methoxymethyl)benzoic acid
CID 91235487
2-ethyl-4-fluorobenzoic acid
CID 22101376
3-[(3,5-dimethylcyclohexyl)oxymethyl]-4-fluorobenzoic acid
CID 64731427
1-bromo-4-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzene
CID 63458050
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
4-fluoro-2-[(6-methyl-3-pyridinyl)oxymethyl]benzoic acid
CID 104637795
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1S,5R)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 7493494
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]oxypropan-2-ol
CID 1201810
4-fluoro-2-[[methyl-(4-methylcyclohexyl)amino]methyl]benzoic acid
CID 107907796

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid (CID 107908566) is 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid is CC1CC(OCc2cc(F)ccc2C(=O)O)CC(C)(C)C1.
What is the InChIKey of 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
The InChIKey is XXCNLMLIXDEHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FO3/c1-11-6-14(9-17(2,3)8-11)21-10-12-7-13(18)4-5-15(12)16(19)20/h4-5,7,11,14H,6,8-10H2,1-3H3,(H,19,20).
What are the key properties of 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid?
4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid has a molecular weight of 294.37 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(3,3,5-trimethylcyclohexyl)oxymethyl]benzoic acid is sourced from PubChem (CID 107908566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).