tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate

C16H18F3NO2 — CID 135028684

IUPACtert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#CC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20(11-7-10-16(17,18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1-3H3
InChIKeyXVJZOEPYCSMELJ-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.99
Rot. Bonds3

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

tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate (PubChem CID 135028684) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
PubChem CID135028684
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate
SMILESCC(C)(C)OC(=O)N(CC#CC(F)(F)F)Cc1ccccc1
InChIInChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20(11-7-10-16(17,18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1-3H3
InChIKeyXVJZOEPYCSMELJ-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
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(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl (2-aminoethyl)(benzyl)carbamate
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tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-Butyl benzyl(4-hydroxybutyl)carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate (CID 135028684) is tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate is CC(C)(C)OC(=O)N(CC#CC(F)(F)F)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
The InChIKey is XVJZOEPYCSMELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-15(2,3)22-14(21)20(11-7-10-16(17,18)19)12-13-8-5-4-6-9-13/h4-6,8-9H,11-12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate?
tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate has a molecular weight of 313.32 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-(4,4,4-trifluorobut-2-ynyl)carbamate is sourced from PubChem (CID 135028684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).