tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate

C16H18F3NO2 — CID 135043792

IUPACtert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=C=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/h4-6,8-11H,12H2,1-3H3
InChIKeyOJYQVLXZKQBZSG-UHFFFAOYSA-N
MW313.32 g/mol
LogP4.65
Rot. Bonds3

About tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate

tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate (PubChem CID 135043792) 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-trifluorobuta-1,2-dienyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
PubChem CID135043792
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate
SMILESCC(C)(C)OC(=O)N(C=C=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/h4-6,8-11H,12H2,1-3H3
InChIKeyOJYQVLXZKQBZSG-UHFFFAOYSA-N
XLogP4.65
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 ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 584330
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CID 563406
ethyl N-benzyl-N-(trifluoromethyl)carbamate
CID 162659460
(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl 4-benzyl-2-methylpiperazine-1-carboxylate
CID 15087789
tert-Butyl benzyl(4-hydroxybutyl)carbamate
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tert-Butyl benzyl(4-iodobutyl)carbamate
CID 22507617
tert-Butyl 3-(aminomethyl)benzyl(methyl)carbamate
CID 43248619
(4-(((tert-Butoxycarbonyl)(methyl)amino)methyl)phenyl)boronic acid
CID 45791246
methyl N-[(4-fluorophenyl)methyl]-N-methylcarbamate
CID 115575391
Tert-butyl 3-[(3-fluorophenyl)methyl-methylamino]azetidine-1-carboxylate
CID 134790140

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The IUPAC name of tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate (CID 135043792) is tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate is CC(C)(C)OC(=O)N(C=C=CC(F)(F)F)Cc1ccccc1.
What is the InChIKey of tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
The InChIKey is OJYQVLXZKQBZSG-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/h4-6,8-11H,12H2,1-3H3.
What are the key properties of tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate?
tert-butyl N-benzyl-N-(4,4,4-trifluorobuta-1,2-dienyl)carbamate has a molecular weight of 313.32 g/mol, XLogP of 4.65, 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-trifluorobuta-1,2-dienyl)carbamate is sourced from PubChem (CID 135043792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).