4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid

C18H21FO3 — CID 170686528

IUPAC4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
SMILESCC1(Oc2cc(C(=O)O)ccc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21FO3/c1-18(13-5-10-4-11(7-13)8-14(18)6-10)22-16-9-12(17(20)21)2-3-15(16)19/h2-3,9-11,13-14H,4-8H2,1H3,(H,20,21)
InChIKeyVGUHZBXAKAOWNK-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.12
Rot. Bonds3

About 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid

4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid (PubChem CID 170686528) has the molecular formula C18H21FO3 and a molecular weight of 304.36 g/mol. Its IUPAC name is 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
PubChem CID170686528
Molecular FormulaC18H21FO3
Molecular Weight304.36 g/mol
Exact Mass304.15
IUPAC Name4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid
SMILESCC1(Oc2cc(C(=O)O)ccc2F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H21FO3/c1-18(13-5-10-4-11(7-13)8-14(18)6-10)22-16-9-12(17(20)21)2-3-15(16)19/h2-3,9-11,13-14H,4-8H2,1H3,(H,20,21)
InChIKeyVGUHZBXAKAOWNK-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-tert-butylcyclopentyl)oxy-4-fluorobenzoic acid
CID 170686633
4-fluoro-3-[(2-methylpropan-2-yl)oxy]benzoic acid
CID 131617153
3-fluoro-4-(1-methylcyclopentyl)oxybenzoic acid
CID 117096689
2-[4-fluoro-3-[(2-propan-2-yl-2-adamantyl)oxy]benzoyl]oxyethanesulfonate
CID 177111905
3-[2-(2-adamantyloxy)propan-2-yloxy]-4-fluorobenzoate
CID 170686034
2,2-difluoro-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypropanoate
CID 156684600
3-[(1S,2R)-2-aminocyclopropyl]-4-fluorobenzoic acid
CID 140688632
2,2-difluoro-4-methyl-3-[4-[(2-methyl-2-adamantyl)oxy]benzoyl]oxypentanoate
CID 156684624
3-[(2-ethenyl-7-oxabicyclo[2.2.1]heptan-2-yl)oxy]-4-fluorobenzoic acid
CID 170685933
3-[cyclohexyl(methoxy)methoxy]-4-fluorobenzoic acid
CID 170686635
phenyl 3-[(2-ethenyl-2-bicyclo[2.2.1]heptanyl)oxy]-4-fluorobenzoate
CID 177111795
4-fluoro-3-trimethylsilylbenzoic acid
CID 11736002

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid?
The IUPAC name of 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid (CID 170686528) is 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid?
The canonical SMILES for 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid is CC1(Oc2cc(C(=O)O)ccc2F)C2CC3CC(C2)CC1C3.
What is the InChIKey of 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid?
The InChIKey is VGUHZBXAKAOWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO3/c1-18(13-5-10-4-11(7-13)8-14(18)6-10)22-16-9-12(17(20)21)2-3-15(16)19/h2-3,9-11,13-14H,4-8H2,1H3,(H,20,21).
What are the key properties of 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid?
4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid has a molecular weight of 304.36 g/mol, XLogP of 4.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[(2-methyl-2-adamantyl)oxy]benzoic acid is sourced from PubChem (CID 170686528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).