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

C14H20BrFN2O2 — CID 104776214

IUPACtert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-10-5-6-12(16)11(15)9-10/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyAZTJKAGCVZWWSC-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.91
Rot. Bonds5

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

tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate (PubChem CID 104776214) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
PubChem CID104776214
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Nametert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-10-5-6-12(16)11(15)9-10/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19)
InChIKeyAZTJKAGCVZWWSC-UHFFFAOYSA-N
XLogP3.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.23
LogP ≤ 53.91
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-(3-bromo-4-cyanoanilino)propyl]carbamate
CID 107280373
tert-butyl N-[3-[4-bromo-3-(trifluoromethyl)anilino]propyl]carbamate
CID 103821698
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
tert-butyl N-[3-[[2-(4-bromo-3-fluorophenyl)acetyl]amino]propyl]carbamate
CID 176515908
tert-butyl N-[3-(4-methyl-3-sulfamoylanilino)propyl]carbamate
CID 103821639
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-[4-amino-3-(trifluoromethyl)anilino]propyl]carbamate
CID 104932863
tert-butyl N-[2-(3-bromo-4-cyanoanilino)ethyl]carbamate
CID 107280374

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate (CID 104776214) is tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(F)c(Br)c1.
What is the InChIKey of tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate?
The InChIKey is AZTJKAGCVZWWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-14(2,3)20-13(19)18-8-4-7-17-10-5-6-12(16)11(15)9-10/h5-6,9,17H,4,7-8H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate?
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate has a molecular weight of 347.23 g/mol, XLogP of 3.91, 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-(3-bromo-4-fluoroanilino)propyl]carbamate is sourced from PubChem (CID 104776214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).