tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

C17H19F3N2O2 — CID 170491344

IUPACtert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-10-14(17(18,19)20)8-7-13(12)11-21/h4,6-8,10H,5,9H2,1-3H3,(H,22,23)
InChIKeyAOIZNMQMAOMIJN-UHFFFAOYSA-N
MW340.35 g/mol
LogP4.51
Rot. Bonds4

About tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate

tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (PubChem CID 170491344) has the molecular formula C17H19F3N2O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
PubChem CID170491344
Molecular FormulaC17H19F3N2O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Nametert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC=Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-10-14(17(18,19)20)8-7-13(12)11-21/h4,6-8,10H,5,9H2,1-3H3,(H,22,23)
InChIKeyAOIZNMQMAOMIJN-UHFFFAOYSA-N
XLogP4.51
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468381
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
tert-butyl N-[4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491397
tert-butyl N-[4-(3-amino-4-cyanophenyl)but-3-enyl]carbamate
CID 170490413
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[4-(2-cyano-3-fluorophenyl)but-3-enyl]carbamate
CID 170490467
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
tert-butyl N-[4-(6-amino-5-cyano-3-pyridinyl)but-3-enyl]carbamate
CID 170490568
tert-butyl N-[4-(3-cyano-2-pyridinyl)but-3-enyl]carbamate
CID 170490103
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
3-fluoro-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]benzoic acid
CID 170490703
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)benzonitrile
CID 169464354

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate (CID 170491344) is tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is CC(C)(C)OC(=O)NCCC=Cc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
The InChIKey is AOIZNMQMAOMIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O2/c1-16(2,3)24-15(23)22-9-5-4-6-12-10-14(17(18,19)20)8-7-13(12)11-21/h4,6-8,10H,5,9H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate?
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate has a molecular weight of 340.35 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate is sourced from PubChem (CID 170491344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).