4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid

C19H23F3O3 — CID 86302193

IUPAC4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESO=C(O)CCCC12CCC(OCc3ccccc3C(F)(F)F)(CC1)C2
InChIInChI=1S/C19H23F3O3/c20-19(21,22)15-5-2-1-4-14(15)12-25-18-10-8-17(13-18,9-11-18)7-3-6-16(23)24/h1-2,4-5H,3,6-13H2,(H,23,24)
InChIKeyZFVCQBRRESPXJP-UHFFFAOYSA-N
MW356.38 g/mol
LogP5.18
Rot. Bonds7

About 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid

4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid (PubChem CID 86302193) has the molecular formula C19H23F3O3 and a molecular weight of 356.38 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
PubChem CID86302193
Molecular FormulaC19H23F3O3
Molecular Weight356.38 g/mol
Exact Mass356.16
IUPAC Name4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid
SMILESO=C(O)CCCC12CCC(OCc3ccccc3C(F)(F)F)(CC1)C2
InChIInChI=1S/C19H23F3O3/c20-19(21,22)15-5-2-1-4-14(15)12-25-18-10-8-17(13-18,9-11-18)7-3-6-16(23)24/h1-2,4-5H,3,6-13H2,(H,23,24)
InChIKeyZFVCQBRRESPXJP-UHFFFAOYSA-N
XLogP5.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.38
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The IUPAC name of 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid (CID 86302193) is 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid.
What is the SMILES notation for 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The canonical SMILES for 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid is O=C(O)CCCC12CCC(OCc3ccccc3C(F)(F)F)(CC1)C2.
What is the InChIKey of 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
The InChIKey is ZFVCQBRRESPXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3O3/c20-19(21,22)15-5-2-1-4-14(15)12-25-18-10-8-17(13-18,9-11-18)7-3-6-16(23)24/h1-2,4-5H,3,6-13H2,(H,23,24).
What are the key properties of 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid?
4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid has a molecular weight of 356.38 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(trifluoromethyl)phenyl]methoxy]-1-bicyclo[2.2.1]heptanyl]butanoic acid is sourced from PubChem (CID 86302193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).