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

C15H20F3NO2 — CID 134943170

IUPACtert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)19-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyHJLXEAAETPMVJY-UHFFFAOYSA-N
MW303.32 g/mol
LogP4.16
Rot. Bonds4

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

tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate (PubChem CID 134943170) has the molecular formula C15H20F3NO2 and a molecular weight of 303.32 g/mol. Its IUPAC name is tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
PubChem CID134943170
Molecular FormulaC15H20F3NO2
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Nametert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)19-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,19,20)
InChIKeyHJLXEAAETPMVJY-UHFFFAOYSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate (CID 134943170) is tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
The InChIKey is HJLXEAAETPMVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3NO2/c1-14(2,3)21-13(20)19-10-4-5-11-6-8-12(9-7-11)15(16,17)18/h6-9H,4-5,10H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate?
tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate has a molecular weight of 303.32 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-(trifluoromethyl)phenyl]propyl]carbamate is sourced from PubChem (CID 134943170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).