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

C17H20F3NO3 — CID 170491307

IUPACtert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-9-5-4-6-12-7-8-13(11-22)14(10-12)17(18,19)20/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,23)
InChIKeyOTDDIGGAFWBATQ-UHFFFAOYSA-N
MW343.35 g/mol
LogP4.45
Rot. Bonds5

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

tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170491307) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170491307
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Nametert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-9-5-4-6-12-7-8-13(11-22)14(10-12)17(18,19)20/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,23)
InChIKeyOTDDIGGAFWBATQ-UHFFFAOYSA-N
XLogP4.45
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468344
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-(2-formyl-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490295
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[4-(3-fluorophenyl)but-3-enyl]carbamate
CID 170489856
tert-butyl N-[4-(4-fluoro-3-methoxyphenyl)but-3-enyl]carbamate
CID 170490332
tert-butyl N-[4-(2,6-diformylphenyl)but-3-enyl]carbamate
CID 170490740
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-(3-chloro-4-hydroxyphenyl)but-3-enyl]carbamate
CID 170490032
tert-butyl N-[4-(2-formyl-4,5-dimethoxyphenyl)but-3-enyl]carbamate
CID 170491319

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170491307) is tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is OTDDIGGAFWBATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3NO3/c1-16(2,3)24-15(23)21-9-5-4-6-12-7-8-13(11-22)14(10-12)17(18,19)20/h4,6-8,10-11H,5,9H2,1-3H3,(H,21,23).
What are the key properties of tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 343.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[4-formyl-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170491307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).