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

C16H17F3N2O2 — CID 169468381

IUPACtert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-8-4-5-11-9-13(16(17,18)19)7-6-12(11)10-20/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyDYXIHPNNEFPEOZ-UHFFFAOYSA-N
MW326.32 g/mol
LogP4.11
Rot. Bonds3

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

tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 169468381) has the molecular formula C16H17F3N2O2 and a molecular weight of 326.32 g/mol. Its IUPAC name is tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID169468381
Molecular FormulaC16H17F3N2O2
Molecular Weight326.32 g/mol
Exact Mass326.12
IUPAC Nametert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NCC=Cc1cc(C(F)(F)F)ccc1C#N
InChIInChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-8-4-5-11-9-13(16(17,18)19)7-6-12(11)10-20/h4-7,9H,8H2,1-3H3,(H,21,22)
InChIKeyDYXIHPNNEFPEOZ-UHFFFAOYSA-N
XLogP4.11
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.32
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491344
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
tert-butyl N-[3-[2-methoxy-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468751
tert-butyl N-[3-[2-hydrazinyl-4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169468370
tert-butyl N-[4-[2-cyano-5-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885751
tert-butyl N-[3-(2-chloro-4-cyanophenyl)prop-2-enyl]carbamate
CID 169467497
2-(3-aminoprop-1-enyl)-4-(trifluoromethyl)benzonitrile
CID 169464354
tert-butyl N-[2-[[1-[2-cyano-4-(trifluoromethyl)phenyl]piperidin-4-yl]amino]ethyl]carbamate
CID 18727097
3-fluoro-4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoic acid
CID 169467743
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)phenyl]but-3-enyl]carbamate
CID 170491341
N-[3-[2-amino-5-(trifluoromethyl)phenyl]prop-2-enyl]acetamide
CID 169466076
(E)-3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 171028857

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 169468381) is tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NCC=Cc1cc(C(F)(F)F)ccc1C#N.
What is the InChIKey of tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is DYXIHPNNEFPEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N2O2/c1-15(2,3)23-14(22)21-8-4-5-11-9-13(16(17,18)19)7-6-12(11)10-20/h4-7,9H,8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 326.32 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-cyano-5-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 169468381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).