tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate

C15H20ClF3N2O2 — CID 103821664

IUPACtert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H20ClF3N2O2/c1-14(2,3)23-13(22)21-9-5-8-20-12-10(15(17,18)19)6-4-7-11(12)16/h4,6-7,20H,5,8-9H2,1-3H3,(H,21,22)
InChIKeyFFAFMHKSVLUQIH-UHFFFAOYSA-N
MW352.78 g/mol
LogP4.69
Rot. Bonds5

About tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate

tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate (PubChem CID 103821664) has the molecular formula C15H20ClF3N2O2 and a molecular weight of 352.78 g/mol. Its IUPAC name is tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
PubChem CID103821664
Molecular FormulaC15H20ClF3N2O2
Molecular Weight352.78 g/mol
Exact Mass352.12
IUPAC Nametert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C15H20ClF3N2O2/c1-14(2,3)23-13(22)21-9-5-8-20-12-10(15(17,18)19)6-4-7-11(12)16/h4,6-7,20H,5,8-9H2,1-3H3,(H,21,22)
InChIKeyFFAFMHKSVLUQIH-UHFFFAOYSA-N
XLogP4.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.78
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
3-[2-chloro-6-(trifluoromethyl)anilino]propanamide
CID 43152515
tert-butyl N-[3-(4-amino-2,6-dichloroanilino)propyl]carbamate
CID 106890847
methyl 3-[2-chloro-6-(trifluoromethyl)anilino]-2,2-dimethylpropanoate
CID 79629134
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
ethyl 2-[2-chloro-6-(trifluoromethyl)anilino]acetate
CID 28950851
tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
CID 107610574
tert-butyl N-[3-oxo-3-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]propyl]carbamate
CID 108921622
2-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-6-(trifluoromethyl)aniline
CID 61492678
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
tert-butyl N-[[3-(trifluoromethyl)-2-pyridinyl]methyl]carbamate
CID 155895576

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate (CID 103821664) is tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate?
The InChIKey is FFAFMHKSVLUQIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClF3N2O2/c1-14(2,3)23-13(22)21-9-5-8-20-12-10(15(17,18)19)6-4-7-11(12)16/h4,6-7,20H,5,8-9H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate?
tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate has a molecular weight of 352.78 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[2-chloro-6-(trifluoromethyl)anilino]propyl]carbamate is sourced from PubChem (CID 103821664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).