tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C27H39F4NO3 — CID 91739342

IUPACtetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-35-26(34)24-15-14-18-32(24)25(33)22-20-21(28)16-17-23(22)27(29,30)31/h16-17,20,24H,2-15,18-19H2,1H3
InChIKeyIZLLPAABNUCRHJ-UHFFFAOYSA-N
MW501.61 g/mol
LogP7.69
Rot. Bonds15

About tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91739342) has the molecular formula C27H39F4NO3 and a molecular weight of 501.61 g/mol. Its IUPAC name is tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91739342
Molecular FormulaC27H39F4NO3
Molecular Weight501.61 g/mol
Exact Mass501.29
IUPAC Nametetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(F)ccc1C(F)(F)F
InChIInChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-35-26(34)24-15-14-18-32(24)25(33)22-20-21(28)16-17-23(22)27(29,30)31/h16-17,20,24H,2-15,18-19H2,1H3
InChIKeyIZLLPAABNUCRHJ-UHFFFAOYSA-N
XLogP7.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
tetradecyl 1-(2-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 91715353
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
pentadecyl 1-[4-fluoro-2-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731540
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297

Frequently Asked Questions

What is the IUPAC name of tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91739342) is tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(F)ccc1C(F)(F)F.
What is the InChIKey of tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is IZLLPAABNUCRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-19-35-26(34)24-15-14-18-32(24)25(33)22-20-21(28)16-17-23(22)27(29,30)31/h16-17,20,24H,2-15,18-19H2,1H3.
What are the key properties of tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 501.61 g/mol, XLogP of 7.69, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).