decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

C23H31F4NO3 — CID 91739319

IUPACdecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-9-15-31-22(30)20-11-10-14-28(20)21(29)17-12-13-18(19(24)16-17)23(25,26)27/h12-13,16,20H,2-11,14-15H2,1H3
InChIKeyOTOPFAJRPJOMQM-UHFFFAOYSA-N
MW445.50 g/mol
LogP6.13
Rot. Bonds11

About decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate

decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91739319) has the molecular formula C23H31F4NO3 and a molecular weight of 445.50 g/mol. Its IUPAC name is decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namedecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91739319
Molecular FormulaC23H31F4NO3
Molecular Weight445.50 g/mol
Exact Mass445.22
IUPAC Namedecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1
InChIInChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-9-15-31-22(30)20-11-10-14-28(20)21(29)17-12-13-18(19(24)16-17)23(25,26)27/h12-13,16,20H,2-11,14-15H2,1H3
InChIKeyOTOPFAJRPJOMQM-UHFFFAOYSA-N
XLogP6.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.50
LogP ≤ 56.13
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

pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739301
nonyl 1-(3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91710725
butyl 1-(3-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711971
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228
benzyl 1-[4-fluoro-3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 166200565
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545

Frequently Asked Questions

What is the IUPAC name of decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91739319) is decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCOC(=O)C1CCCN1C(=O)c1ccc(C(F)(F)F)c(F)c1.
What is the InChIKey of decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is OTOPFAJRPJOMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F4NO3/c1-2-3-4-5-6-7-8-9-15-31-22(30)20-11-10-14-28(20)21(29)17-12-13-18(19(24)16-17)23(25,26)27/h12-13,16,20H,2-11,14-15H2,1H3.
What are the key properties of decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 445.50 g/mol, XLogP of 6.13, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).