tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate

C15H22BrFN2O2 — CID 107591546

IUPACtert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1cc(F)c(Br)cc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-10-8-12(17)11(16)9-13(10)18-6-5-7-19-14(20)21-15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyDCDSIQBUSJMXQU-UHFFFAOYSA-N
MW361.26 g/mol
LogP4.22
Rot. Bonds5

About tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate

tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate (PubChem CID 107591546) has the molecular formula C15H22BrFN2O2 and a molecular weight of 361.26 g/mol. Its IUPAC name is tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
PubChem CID107591546
Molecular FormulaC15H22BrFN2O2
Molecular Weight361.26 g/mol
Exact Mass360.08
IUPAC Nametert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
SMILESCc1cc(F)c(Br)cc1NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C15H22BrFN2O2/c1-10-8-12(17)11(16)9-13(10)18-6-5-7-19-14(20)21-15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,19,20)
InChIKeyDCDSIQBUSJMXQU-UHFFFAOYSA-N
XLogP4.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 54.22
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-fluoroanilino)propyl]carbamate
CID 104776214
4-(5-bromo-4-fluoro-2-methylanilino)butanoic acid
CID 107591963
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
2,4-difluoro-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]benzoic acid
CID 103821830
tert-butyl N-[4-(3,5-dimethylanilino)butyl]carbamate
CID 101399946
tert-butyl N-[3-(5-cyano-3-fluoro-2-methylanilino)propyl]carbamate
CID 103821802
tert-butyl N-[3-(2-bromo-6-chloro-4-fluoroanilino)propyl]carbamate
CID 107610574
5-bromo-4-fluoro-2-methyl-N-nonylaniline
CID 107591959
tert-butyl N-[3-(2-methyl-4-nitroanilino)propyl]carbamate
CID 103720918
methyl 5-bromo-4-fluoro-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butoxy]benzoate
CID 135304474
N-[2-(4-bromo-5-fluoro-2-methylanilino)ethyl]acetamide
CID 107530080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate (CID 107591546) is tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate is Cc1cc(F)c(Br)cc1NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate?
The InChIKey is DCDSIQBUSJMXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2O2/c1-10-8-12(17)11(16)9-13(10)18-6-5-7-19-14(20)21-15(2,3)4/h8-9,18H,5-7H2,1-4H3,(H,19,20).
What are the key properties of tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate?
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate has a molecular weight of 361.26 g/mol, XLogP of 4.22, 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-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate is sourced from PubChem (CID 107591546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).