7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid

C21H23F3O2 — CID 15667438

IUPAC7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O2/c22-21(23,24)19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(25)26/h7-14H,1-6,15H2,(H,25,26)
InChIKeySAMIHJQBITZHDB-UHFFFAOYSA-N
MW364.41 g/mol
LogP5.87
Rot. Bonds9

About 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid

7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid (PubChem CID 15667438) has the molecular formula C21H23F3O2 and a molecular weight of 364.41 g/mol. Its IUPAC name is 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid.

Molecular Properties

Compound Name7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid
PubChem CID15667438
Molecular FormulaC21H23F3O2
Molecular Weight364.41 g/mol
Exact Mass364.17
IUPAC Name7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid
SMILESO=C(O)CCCCCCc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C21H23F3O2/c22-21(23,24)19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(25)26/h7-14H,1-6,15H2,(H,25,26)
InChIKeySAMIHJQBITZHDB-UHFFFAOYSA-N
XLogP5.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.41
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid?
The IUPAC name of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid (CID 15667438) is 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid.
What is the SMILES notation for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid?
The canonical SMILES for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid is O=C(O)CCCCCCc1ccc(Cc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid?
The InChIKey is SAMIHJQBITZHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O2/c22-21(23,24)19-13-11-18(12-14-19)15-17-9-7-16(8-10-17)5-3-1-2-4-6-20(25)26/h7-14H,1-6,15H2,(H,25,26).
What are the key properties of 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid?
7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid has a molecular weight of 364.41 g/mol, XLogP of 5.87, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[[4-(trifluoromethyl)phenyl]methyl]phenyl]heptanoic acid is sourced from PubChem (CID 15667438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).