tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate

C15H18F3NO2 — CID 23074888

IUPACtert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate
SMILESC=C(c1ccc(NC(=O)OC(C)(C)C)c(C)c1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-9-8-11(10(2)15(16,17)18)6-7-12(9)19-13(20)21-14(3,4)5/h6-8H,2H2,1,3-5H3,(H,19,20)
InChIKeyXTEYGZRBYWHCIX-UHFFFAOYSA-N
MW301.31 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate

tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate (PubChem CID 23074888) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate
PubChem CID23074888
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Nametert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate
SMILESC=C(c1ccc(NC(=O)OC(C)(C)C)c(C)c1)C(F)(F)F
InChIInChI=1S/C15H18F3NO2/c1-9-8-11(10(2)15(16,17)18)6-7-12(9)19-13(20)21-14(3,4)5/h6-8H,2H2,1,3-5H3,(H,19,20)
InChIKeyXTEYGZRBYWHCIX-UHFFFAOYSA-N
XLogP4.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate (CID 23074888) is tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate is C=C(c1ccc(NC(=O)OC(C)(C)C)c(C)c1)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate?
The InChIKey is XTEYGZRBYWHCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c1-9-8-11(10(2)15(16,17)18)6-7-12(9)19-13(20)21-14(3,4)5/h6-8H,2H2,1,3-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate?
tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate has a molecular weight of 301.31 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-methyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamate is sourced from PubChem (CID 23074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).