benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate

C17H18F3NO2 — CID 11381767

IUPACbenzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate
SMILESC=CCC(N(CC#CC)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NO2/c1-3-5-12-21(15(9-4-2)17(18,19)20)16(22)23-13-14-10-7-6-8-11-14/h4,6-8,10-11,15H,2,9,12-13H2,1H3
InChIKeyUSXFLNMTCKLLCM-UHFFFAOYSA-N
MW325.33 g/mol
LogP4.16
Rot. Bonds6

About benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate

benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate (PubChem CID 11381767) has the molecular formula C17H18F3NO2 and a molecular weight of 325.33 g/mol. Its IUPAC name is benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate
PubChem CID11381767
Molecular FormulaC17H18F3NO2
Molecular Weight325.33 g/mol
Exact Mass325.13
IUPAC Namebenzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate
SMILESC=CCC(N(CC#CC)C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C17H18F3NO2/c1-3-5-12-21(15(9-4-2)17(18,19)20)16(22)23-13-14-10-7-6-8-11-14/h4,6-8,10-11,15H,2,9,12-13H2,1H3
InChIKeyUSXFLNMTCKLLCM-UHFFFAOYSA-N
XLogP4.16
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)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 3-pyrroline-1-carboxylate
CID 643471
Benzyl 5,6-dihydropyridine-1(2H)-carboxylate
CID 11458613
Benzyl dimethylcarbamate
CID 12963450
Benzyl 4-methylidenepiperidine-1-carboxylate
CID 15519136
Benzyl azetidine-1-carboxylate
CID 57241450
(4-fluorophenyl)methyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 1716417
N-(tert-Butoxycarbonyl)-4-(trifluoromethyl)-3,4-didehydro-L-proline benzyl ester
CID 11143199
Phenylmethyl (3S)-3-fluoro-1-pyrrolidinecarboxylate
CID 15197579
Benzyl piperidine-1-carboxylate
CID 228749
Benzyl 5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 118388619
benzyl N-(1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 2836454
Benzyl cyanomethyl(4-(pyrrolidin-1-yl)butyl)carbamate
CID 46881923

Frequently Asked Questions

What is the IUPAC name of benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate?
The IUPAC name of benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate (CID 11381767) is benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate.
What is the SMILES notation for benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate?
The canonical SMILES for benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate is C=CCC(N(CC#CC)C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate?
The InChIKey is USXFLNMTCKLLCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2/c1-3-5-12-21(15(9-4-2)17(18,19)20)16(22)23-13-14-10-7-6-8-11-14/h4,6-8,10-11,15H,2,9,12-13H2,1H3.
What are the key properties of benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate?
benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate has a molecular weight of 325.33 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-but-2-ynyl-N-(1,1,1-trifluoropent-4-en-2-yl)carbamate is sourced from PubChem (CID 11381767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).