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

C29H43F4NO3 — CID 91739301

IUPAChexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-28(36)26-17-16-20-34(26)27(35)24-22-23(29(31,32)33)18-19-25(24)30/h18-19,22,26H,2-17,20-21H2,1H3
InChIKeyDVMYEMIJJLAHSV-UHFFFAOYSA-N
MW529.66 g/mol
LogP8.47
Rot. Bonds17

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

hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (PubChem CID 91739301) has the molecular formula C29H43F4NO3 and a molecular weight of 529.66 g/mol. Its IUPAC name is hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namehexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
PubChem CID91739301
Molecular FormulaC29H43F4NO3
Molecular Weight529.66 g/mol
Exact Mass529.32
IUPAC Namehexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
SMILESCCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-28(36)26-17-16-20-34(26)27(35)24-22-23(29(31,32)33)18-19-25(24)30/h18-19,22,26H,2-17,20-21H2,1H3
InChIKeyDVMYEMIJJLAHSV-UHFFFAOYSA-N
XLogP8.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 58.47
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

octadecyl 1-[3-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91737975
tetradecyl 1-[5-fluoro-2-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739342
octyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91731427
hexadecyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739313
decyl 1-[3-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739308
pentadecyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739323
decyl 1-[3-fluoro-4-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate
CID 91739319
hexyl 1-(2,6-difluoro-3-methylbenzoyl)pyrrolidine-2-carboxylate
CID 91722297
heptyl 1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 91716545
hexyl 1-(naphthalene-1-carbonyl)pyrrolidine-2-carboxylate
CID 91722290
icosyl 2-fluoro-5-(trifluoromethyl)benzoate
CID 91734146
propyl 1-(2-fluorobenzoyl)pyrrolidine-2-carboxylate
CID 91711961

Frequently Asked Questions

What is the IUPAC name of hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The IUPAC name of hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate (CID 91739301) is hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is CCCCCCCCCCCCCCCCOC(=O)C1CCCN1C(=O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
The InChIKey is DVMYEMIJJLAHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F4NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21-37-28(36)26-17-16-20-34(26)27(35)24-22-23(29(31,32)33)18-19-25(24)30/h18-19,22,26H,2-17,20-21H2,1H3.
What are the key properties of hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate?
hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 8.47, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexadecyl 1-[2-fluoro-5-(trifluoromethyl)benzoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 91739301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).