nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate

C27H42F4O2 — CID 91698375

IUPACnonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H42F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26(32)23-20-24(27(29,30)31)22-25(28)21-23/h20-22H,2-19H2,1H3
InChIKeyKJSFHZYQANXKNN-UHFFFAOYSA-N
MW474.62 g/mol
LogP9.65
Rot. Bonds19

About nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate

nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate (PubChem CID 91698375) has the molecular formula C27H42F4O2 and a molecular weight of 474.62 g/mol. Its IUPAC name is nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namenonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
PubChem CID91698375
Molecular FormulaC27H42F4O2
Molecular Weight474.62 g/mol
Exact Mass474.31
IUPAC Namenonadecyl 3-fluoro-5-(trifluoromethyl)benzoate
SMILESCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H42F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26(32)23-20-24(27(29,30)31)22-25(28)21-23/h20-22H,2-19H2,1H3
InChIKeyKJSFHZYQANXKNN-UHFFFAOYSA-N
XLogP9.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.62
LogP ≤ 59.65
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

octadecyl 3-fluoro-5-(trifluoromethyl)benzoate
CID 91730687
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
undecyl 2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]propanoate
CID 91737201
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
icosyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91744892
octyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731428
heptadecyl 3-fluorobenzoate
CID 588123
3-fluoro-N-hexadecyl-5-(trifluoromethyl)benzamide
CID 91731345
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308

Frequently Asked Questions

What is the IUPAC name of nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The IUPAC name of nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate (CID 91698375) is nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate.
What is the SMILES notation for nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The canonical SMILES for nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate is CCCCCCCCCCCCCCCCCCCOC(=O)c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
The InChIKey is KJSFHZYQANXKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42F4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-33-26(32)23-20-24(27(29,30)31)22-25(28)21-23/h20-22H,2-19H2,1H3.
What are the key properties of nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate?
nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate has a molecular weight of 474.62 g/mol, XLogP of 9.65, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonadecyl 3-fluoro-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 91698375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).