tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate

C14H20BrFN2O2 — CID 107632654

IUPACtert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-9(8-17-13(19)20-14(2,3)4)18-12-7-10(16)5-6-11(12)15/h5-7,9,18H,8H2,1-4H3,(H,17,19)
InChIKeyDBQFQGPWRSDTQS-UHFFFAOYSA-N
MW347.23 g/mol
LogP3.91
Rot. Bonds4

About tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate

tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate (PubChem CID 107632654) has the molecular formula C14H20BrFN2O2 and a molecular weight of 347.23 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
PubChem CID107632654
Molecular FormulaC14H20BrFN2O2
Molecular Weight347.23 g/mol
Exact Mass346.07
IUPAC Nametert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate
SMILESCC(CNC(=O)OC(C)(C)C)Nc1cc(F)ccc1Br
InChIInChI=1S/C14H20BrFN2O2/c1-9(8-17-13(19)20-14(2,3)4)18-12-7-10(16)5-6-11(12)15/h5-7,9,18H,8H2,1-4H3,(H,17,19)
InChIKeyDBQFQGPWRSDTQS-UHFFFAOYSA-N
XLogP3.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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

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Related Compounds

tert-butyl N-[2-(4-fluoro-2-methylanilino)propyl]carbamate
CID 103387299
methyl 4-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388774
tert-butyl N-[2-(2-ethoxy-4-fluoroanilino)propyl]carbamate
CID 103388683
2-bromo-N-(5,5-dimethylhexan-2-yl)-5-fluoroaniline
CID 114279957
tert-butyl N-[2-(2-bromo-4-cyanoanilino)propyl]carbamate
CID 103388556
tert-butyl N-[2-(2-bromo-4-sulfamoylanilino)propyl]carbamate
CID 103388940
tert-butyl N-[2-(3-bromo-4-methylanilino)propyl]carbamate
CID 103389943
tert-butyl N-[2-[2-fluoro-5-(trifluoromethyl)anilino]propyl]carbamate
CID 103389891
tert-butyl N-[2-(2-bromo-4-nitroanilino)propyl]carbamate
CID 103388887
tert-butyl N-[2-(3,5-dimethylanilino)propyl]carbamate
CID 103387276
methyl 4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]benzoate
CID 103388148
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate (CID 107632654) is tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate is CC(CNC(=O)OC(C)(C)C)Nc1cc(F)ccc1Br.
What is the InChIKey of tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate?
The InChIKey is DBQFQGPWRSDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2O2/c1-9(8-17-13(19)20-14(2,3)4)18-12-7-10(16)5-6-11(12)15/h5-7,9,18H,8H2,1-4H3,(H,17,19).
What are the key properties of tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate?
tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate has a molecular weight of 347.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromo-5-fluoroanilino)propyl]carbamate is sourced from PubChem (CID 107632654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).