tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

C21H22F3NO2 — CID 134962958

IUPACtert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-18(14-9-15-7-5-4-6-8-15)16-10-12-17(13-11-16)21(22,23)24/h4-14,18H,1-3H3,(H,25,26)/b14-9+
InChIKeyKOSGELJGGWXYIG-NTEUORMPSA-N
MW377.41 g/mol
LogP5.98
Rot. Bonds4

About tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (PubChem CID 134962958) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
PubChem CID134962958
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nametert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-18(14-9-15-7-5-4-6-8-15)16-10-12-17(13-11-16)21(22,23)24/h4-14,18H,1-3H3,(H,25,26)/b14-9+
InChIKeyKOSGELJGGWXYIG-NTEUORMPSA-N
XLogP5.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.41
LogP ≤ 55.98
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)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate (CID 134962958) is tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC(/C=C/c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
The InChIKey is KOSGELJGGWXYIG-NTEUORMPSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-20(2,3)27-19(26)25-18(14-9-15-7-5-4-6-8-15)16-10-12-17(13-11-16)21(22,23)24/h4-14,18H,1-3H3,(H,25,26)/b14-9+.
What are the key properties of tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate?
tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate has a molecular weight of 377.41 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-3-phenyl-1-[4-(trifluoromethyl)phenyl]prop-2-enyl]carbamate is sourced from PubChem (CID 134962958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).