tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C16H19F4NO2 — CID 170490954

IUPACtert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-9-5-4-6-11-7-8-13(17)12(10-11)16(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,21,22)
InChIKeyXMPUBMNSXQSFNQ-UHFFFAOYSA-N
MW333.33 g/mol
LogP4.77
Rot. Bonds4

About tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170490954) has the molecular formula C16H19F4NO2 and a molecular weight of 333.33 g/mol. Its IUPAC name is tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170490954
Molecular FormulaC16H19F4NO2
Molecular Weight333.33 g/mol
Exact Mass333.14
IUPAC Nametert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-9-5-4-6-11-7-8-13(17)12(10-11)16(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,21,22)
InChIKeyXMPUBMNSXQSFNQ-UHFFFAOYSA-N
XLogP4.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.33
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491307
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(2,6-difluoro-4-pyridinyl)but-3-enyl]carbamate
CID 170491540
(E)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-N-propylbut-3-en-1-amine
CID 107290638
tert-butyl N-[4-(2,3,6-trifluorophenyl)but-3-enyl]carbamate
CID 170490252
tert-butyl N-[4-(3-amino-4-methoxyphenyl)but-3-enyl]carbamate
CID 170490557
2-methyl-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490735
tert-butyl N-[4-(2-fluoro-5-hydroxyphenyl)but-3-enyl]carbamate
CID 170490029
tert-butyl N-[4-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170490954) is tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is XMPUBMNSXQSFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F4NO2/c1-15(2,3)23-14(22)21-9-5-4-6-11-7-8-13(17)12(10-11)16(18,19)20/h4,6-8,10H,5,9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 333.33 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).