octadecyl 3-(trifluoromethyl)benzoate

C26H41F3O2 — CID 605694

IUPACoctadecyl 3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-25(30)23-19-18-20-24(22-23)26(27,28)29/h18-20,22H,2-17,21H2,1H3
InChIKeyMZTIHOCONHOYEH-UHFFFAOYSA-N
MW442.61 g/mol
LogP9.12
Rot. Bonds18

About octadecyl 3-(trifluoromethyl)benzoate

octadecyl 3-(trifluoromethyl)benzoate (PubChem CID 605694) has the molecular formula C26H41F3O2 and a molecular weight of 442.61 g/mol. Its IUPAC name is octadecyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameoctadecyl 3-(trifluoromethyl)benzoate
PubChem CID605694
Molecular FormulaC26H41F3O2
Molecular Weight442.61 g/mol
Exact Mass442.31
IUPAC Nameoctadecyl 3-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C26H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-25(30)23-19-18-20-24(22-23)26(27,28)29/h18-20,22H,2-17,21H2,1H3
InChIKeyMZTIHOCONHOYEH-UHFFFAOYSA-N
XLogP9.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.61
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
pentyl 3-[1,1,1,3,3,3-hexafluoro-2-(4-pentoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743594
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
[4-(4-octoxybenzoyl)oxyphenyl] 3-(trifluoromethyl)benzoate
CID 101162550
heptadecyl 3-fluorobenzoate
CID 588123
3-O-decyl 1-O-ethyl benzene-1,3-dicarboxylate
CID 525144
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91698375
octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
tetradecyl (2S)-2-[[3-(trifluoromethyl)benzoyl]amino]propanoate
CID 20837522
3-(3-nonoxycarbonylbenzoyl)oxycarbonylbenzoic acid
CID 146318577
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259

Frequently Asked Questions

What is the IUPAC name of octadecyl 3-(trifluoromethyl)benzoate?
The IUPAC name of octadecyl 3-(trifluoromethyl)benzoate (CID 605694) is octadecyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for octadecyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for octadecyl 3-(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of octadecyl 3-(trifluoromethyl)benzoate?
The InChIKey is MZTIHOCONHOYEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41F3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-31-25(30)23-19-18-20-24(22-23)26(27,28)29/h18-20,22H,2-17,21H2,1H3.
What are the key properties of octadecyl 3-(trifluoromethyl)benzoate?
octadecyl 3-(trifluoromethyl)benzoate has a molecular weight of 442.61 g/mol, XLogP of 9.12, 18 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 605694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).