tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C16H18F3NO3 — CID 169468344

IUPACtert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-8-4-5-11-6-7-12(10-21)13(9-11)16(17,18)19/h4-7,9-10H,8H2,1-3H3,(H,20,22)
InChIKeyOBBFFBBSDURBSG-UHFFFAOYSA-N
MW329.32 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169468344) has the molecular formula C16H18F3NO3 and a molecular weight of 329.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169468344
Molecular FormulaC16H18F3NO3
Molecular Weight329.32 g/mol
Exact Mass329.12
IUPAC Nametert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1ccc(C=O)c(C(F)(F)F)c1
InChIInChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-8-4-5-11-6-7-12(10-21)13(9-11)16(17,18)19/h4-7,9-10H,8H2,1-3H3,(H,20,22)
InChIKeyOBBFFBBSDURBSG-UHFFFAOYSA-N
XLogP4.06
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.32
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169468397
tert-butyl N-[(E)-3-(4-fluorophenyl)prop-2-enyl]carbamate
CID 102440441
tert-butyl N-[3-[2-(trifluoromethyl)-4-pyridinyl]prop-2-enyl]carbamate
CID 169467883
tert-butyl N-[4-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170490954
tert-butyl N-[3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 169467876
tert-butyl N-[3-(4-methoxy-3-methylphenyl)prop-2-enyl]carbamate
CID 169467402
2-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467747
tert-butyl N-[3-(3-amino-4-methoxyphenyl)prop-2-enyl]carbamate
CID 169467599
tert-butyl N-[3-[3-(hydroxymethyl)-4-methylphenyl]prop-2-enyl]carbamate
CID 169467416
tert-butyl N-[3-(3-bromo-4-chlorophenyl)prop-2-enyl]carbamate
CID 169468558
tert-butyl N-[3-(4-amino-3-chlorophenyl)prop-2-enyl]carbamate
CID 169467176

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 169468344) is tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1ccc(C=O)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is OBBFFBBSDURBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO3/c1-15(2,3)23-14(22)20-8-4-5-11-6-7-12(10-21)13(9-11)16(17,18)19/h4-7,9-10H,8H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 329.32 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-formyl-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).