3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid

C18H21F3O4 — CID 170686478

IUPAC3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
SMILESCCC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CC2CCC1C2
InChIInChI=1S/C18H21F3O4/c1-2-16(24-14-8-10-3-4-11(14)7-10)25-15-9-12(17(22)23)5-6-13(15)18(19,20)21/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyZHDOQEFTIMGOSR-UHFFFAOYSA-N
MW358.36 g/mol
LogP4.72
Rot. Bonds6

About 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid

3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid (PubChem CID 170686478) has the molecular formula C18H21F3O4 and a molecular weight of 358.36 g/mol. Its IUPAC name is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
PubChem CID170686478
Molecular FormulaC18H21F3O4
Molecular Weight358.36 g/mol
Exact Mass358.14
IUPAC Name3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid
SMILESCCC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CC2CCC1C2
InChIInChI=1S/C18H21F3O4/c1-2-16(24-14-8-10-3-4-11(14)7-10)25-15-9-12(17(22)23)5-6-13(15)18(19,20)21/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,22,23)
InChIKeyZHDOQEFTIMGOSR-UHFFFAOYSA-N
XLogP4.72
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(1-cyclopentyloxyethoxy)-4-(trifluoromethyl)benzoic acid
CID 170686007
3-[cyclopentyl(methoxy)methoxy]-4-(trifluoromethyl)benzoic acid
CID 170686548
3-(1-cyclohexyloxy-2-methylpropoxy)-4-(trifluoromethyl)benzoic acid
CID 170686570
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
1-[3-(cyclopropylmethoxy)-4-(trifluoromethyl)phenyl]propan-1-one
CID 161120964
3-[1-(2-bicyclo[2.2.1]heptanyloxy)ethoxy]-4-nitrobenzoate
CID 170686238
[2-(2-bicyclo[2.2.1]heptanyloxy)-2-(4-butan-2-ylphenoxy)ethyl] acetate
CID 89342299
3-[[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]oxy]-4-methoxybenzoyl chloride
CID 10016547
N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3,4-diethoxybenzamide
CID 100533999
3-[1-(1-adamantylmethoxy)-2-methylpropoxy]-4-(trifluoromethyl)benzoate
CID 170686515
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid (CID 170686478) is 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid is CCC(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1CC2CCC1C2.
What is the InChIKey of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid?
The InChIKey is ZHDOQEFTIMGOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3O4/c1-2-16(24-14-8-10-3-4-11(14)7-10)25-15-9-12(17(22)23)5-6-13(15)18(19,20)21/h5-6,9-11,14,16H,2-4,7-8H2,1H3,(H,22,23).
What are the key properties of 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid?
3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid has a molecular weight of 358.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-bicyclo[2.2.1]heptanyloxy)propoxy]-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170686478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).