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

C15H20BrF3N2O2 — CID 103821698

IUPACtert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(16)11(9-10)15(17,18)19/h5-6,9,20H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyVWIJJBGDLUSTKS-UHFFFAOYSA-N
MW397.24 g/mol
LogP4.79
Rot. Bonds5

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

tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate (PubChem CID 103821698) has the molecular formula C15H20BrF3N2O2 and a molecular weight of 397.24 g/mol. Its IUPAC name is tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
PubChem CID103821698
Molecular FormulaC15H20BrF3N2O2
Molecular Weight397.24 g/mol
Exact Mass396.07
IUPAC Nametert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(16)11(9-10)15(17,18)19/h5-6,9,20H,4,7-8H2,1-3H3,(H,21,22)
InChIKeyVWIJJBGDLUSTKS-UHFFFAOYSA-N
XLogP4.79
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.24
LogP ≤ 54.79
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-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoethyl]carbamate
CID 60596349
tert-butyl N-[3-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
N-[2-[4-bromo-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 103604165
4-bromo-N-butyl-3-(trifluoromethyl)aniline
CID 43228567
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[4-[4-bromo-3-(trifluoromethyl)phenyl]-3,4-dihydroxybutyl]carbamate
CID 171885986
4-bromo-N-(3-fluoropropyl)-3-(trifluoromethyl)aniline
CID 81106703
4-bromo-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3-(trifluoromethyl)aniline
CID 112589166
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate (CID 103821698) is tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate?
The InChIKey is VWIJJBGDLUSTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF3N2O2/c1-14(2,3)23-13(22)21-8-4-7-20-10-5-6-12(16)11(9-10)15(17,18)19/h5-6,9,20H,4,7-8H2,1-3H3,(H,21,22).
What are the key properties of tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate?
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate has a molecular weight of 397.24 g/mol, XLogP of 4.79, 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-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate is sourced from PubChem (CID 103821698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).