benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate

C24H34F3NO2 — CID 135028683

IUPACbenzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
SMILESCCCCCCCCCCCCN(CC#CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34F3NO2/c1-2-3-4-5-6-7-8-9-10-14-19-28(20-15-18-24(25,26)27)23(29)30-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14,19-21H2,1H3
InChIKeyHXJFHRJKIVDDJU-UHFFFAOYSA-N
MW425.54 g/mol
LogP7.11
Rot. Bonds14

About benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate

benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate (PubChem CID 135028683) has the molecular formula C24H34F3NO2 and a molecular weight of 425.54 g/mol. Its IUPAC name is benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate.

Molecular Properties

Compound Namebenzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
PubChem CID135028683
Molecular FormulaC24H34F3NO2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Namebenzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
SMILESCCCCCCCCCCCCN(CC#CC(F)(F)F)C(=O)OCc1ccccc1
InChIInChI=1S/C24H34F3NO2/c1-2-3-4-5-6-7-8-9-10-14-19-28(20-15-18-24(25,26)27)23(29)30-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14,19-21H2,1H3
InChIKeyHXJFHRJKIVDDJU-UHFFFAOYSA-N
XLogP7.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
tert-Butyl 4-(benzyloxy)piperidine-1-carboxylate
CID 11694980
Benzyl cyanomethyl(4-(piperidin-1-yl)butyl)carbamate
CID 46881925
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Benzyl diethylcarbamate
CID 10262437
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 118388619
Benzyl cyanomethyl(4-(pyrrolidin-1-yl)butyl)carbamate
CID 46881923
Benzyl (3r)-3-fluoropyrrolidine-1-carboxylate
CID 15197578
Benzyl 3,3-difluoropyrrolidine-1-carboxylate
CID 15197580
Benzyl 4-fluoropiperidine-1-carboxylate
CID 21071766

Frequently Asked Questions

What is the IUPAC name of benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The IUPAC name of benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate (CID 135028683) is benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate.
What is the SMILES notation for benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The canonical SMILES for benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate is CCCCCCCCCCCCN(CC#CC(F)(F)F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The InChIKey is HXJFHRJKIVDDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34F3NO2/c1-2-3-4-5-6-7-8-9-10-14-19-28(20-15-18-24(25,26)27)23(29)30-21-22-16-12-11-13-17-22/h11-13,16-17H,2-10,14,19-21H2,1H3.
What are the key properties of benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate has a molecular weight of 425.54 g/mol, XLogP of 7.11, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-dodecyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate is sourced from PubChem (CID 135028683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).