tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate

C13H16F3NO2 — CID 65143057

IUPACtert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-11(18)19-12(2,3)4/h5-7H,1-4H3,(H,17,18)
InChIKeyKTFLOWNQYFNOCN-UHFFFAOYSA-N
MW275.27 g/mol
LogP4.36
Rot. Bonds1

About tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate

tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate (PubChem CID 65143057) has the molecular formula C13H16F3NO2 and a molecular weight of 275.27 g/mol. Its IUPAC name is tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate
PubChem CID65143057
Molecular FormulaC13H16F3NO2
Molecular Weight275.27 g/mol
Exact Mass275.11
IUPAC Nametert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate
SMILESCc1ccc(NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-11(18)19-12(2,3)4/h5-7H,1-4H3,(H,17,18)
InChIKeyKTFLOWNQYFNOCN-UHFFFAOYSA-N
XLogP4.36
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate (CID 65143057) is tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate is Cc1ccc(NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate?
The InChIKey is KTFLOWNQYFNOCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO2/c1-8-5-6-9(7-10(8)13(14,15)16)17-11(18)19-12(2,3)4/h5-7H,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate?
tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate has a molecular weight of 275.27 g/mol, XLogP of 4.36, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-methyl-3-(trifluoromethyl)phenyl]carbamate is sourced from PubChem (CID 65143057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).