tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate

C16H20F3NO2 — CID 134955361

IUPACtert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO2/c1-11(20-14(21)22-15(2,3)4)5-6-12-7-9-13(10-8-12)16(17,18)19/h5-11H,1-4H3,(H,20,21)/b6-5+/t11-/m0/s1
InChIKeyHIAFLEIKICTSMW-QRGHLMKCSA-N
MW315.34 g/mol
LogP4.63
Rot. Bonds3

About tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate

tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate (PubChem CID 134955361) has the molecular formula C16H20F3NO2 and a molecular weight of 315.34 g/mol. Its IUPAC name is tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate
PubChem CID134955361
Molecular FormulaC16H20F3NO2
Molecular Weight315.34 g/mol
Exact Mass315.14
IUPAC Nametert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO2/c1-11(20-14(21)22-15(2,3)4)5-6-12-7-9-13(10-8-12)16(17,18)19/h5-11H,1-4H3,(H,20,21)/b6-5+/t11-/m0/s1
InChIKeyHIAFLEIKICTSMW-QRGHLMKCSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate (CID 134955361) is tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate is C[C@@H](/C=C/c1ccc(C(F)(F)F)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate?
The InChIKey is HIAFLEIKICTSMW-QRGHLMKCSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-11(20-14(21)22-15(2,3)4)5-6-12-7-9-13(10-8-12)16(17,18)19/h5-11H,1-4H3,(H,20,21)/b6-5+/t11-/m0/s1.
What are the key properties of tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate?
tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate has a molecular weight of 315.34 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E,2S)-4-[4-(trifluoromethyl)phenyl]but-3-en-2-yl]carbamate is sourced from PubChem (CID 134955361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).