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

C18H21BrFN3O2 — CID 114199958

IUPACtert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
SMILESCc1cc(F)c(Br)cc1Nc1cc(NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C18H21BrFN3O2/c1-10-7-13(20)12(19)9-15(10)23-16-8-11(5-6-14(16)21)22-17(24)25-18(2,3)4/h5-9,23H,21H2,1-4H3,(H,22,24)
InChIKeyMSCINGNPZOLMAU-UHFFFAOYSA-N
MW410.29 g/mol
LogP5.57
Rot. Bonds3

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

tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate (PubChem CID 114199958) has the molecular formula C18H21BrFN3O2 and a molecular weight of 410.29 g/mol. Its IUPAC name is tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
PubChem CID114199958
Molecular FormulaC18H21BrFN3O2
Molecular Weight410.29 g/mol
Exact Mass409.08
IUPAC Nametert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate
SMILESCc1cc(F)c(Br)cc1Nc1cc(NC(=O)OC(C)(C)C)ccc1N
InChIInChI=1S/C18H21BrFN3O2/c1-10-7-13(20)12(19)9-15(10)23-16-8-11(5-6-14(16)21)22-17(24)25-18(2,3)4/h5-9,23H,21H2,1-4H3,(H,22,24)
InChIKeyMSCINGNPZOLMAU-UHFFFAOYSA-N
XLogP5.57
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.29
LogP ≤ 55.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-amino-3-(2,2,2-trifluoroethylamino)phenyl]carbamate
CID 171512326
4-amino-3-(5-bromo-4-fluoro-2-methylanilino)benzenesulfonamide
CID 107590941
tert-butyl N-(3-amino-4-methylphenyl)carbamate;hydrobromide
CID 131885239
5-amino-4-(5-bromo-4-fluoro-2-methylanilino)-2-fluorobenzoic acid
CID 107591034
tert-butyl N-[3-(5-bromo-4-fluoro-2-methylanilino)propyl]carbamate
CID 107591546
4-N-(5-bromo-4-fluoro-2-methylphenyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107590965
tert-butyl N-(4-acetamido-3-methylphenyl)carbamate
CID 65142696
tert-butyl N-[4-[(4-amino-3-pyridinyl)amino]phenyl]carbamate
CID 178174217
4-bromo-2-N-(4-bromo-5-fluoro-2-methylphenyl)-5-fluorobenzene-1,2-diamine
CID 116736340
tert-butyl N-(5-bromo-4-fluoro-2-formylphenyl)carbamate
CID 163399231
tert-butyl N-[4-amino-3-[2-(dimethylsulfamoyl)ethylamino]phenyl]carbamate
CID 114199969
4-bromo-3-fluoroaniline;tert-butyl N-(4-bromo-3-fluorophenyl)carbamate;tert-butyl N-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 158333363

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate (CID 114199958) is tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate is Cc1cc(F)c(Br)cc1Nc1cc(NC(=O)OC(C)(C)C)ccc1N.
What is the InChIKey of tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate?
The InChIKey is MSCINGNPZOLMAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFN3O2/c1-10-7-13(20)12(19)9-15(10)23-16-8-11(5-6-14(16)21)22-17(24)25-18(2,3)4/h5-9,23H,21H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate?
tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate has a molecular weight of 410.29 g/mol, XLogP of 5.57, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-amino-3-(5-bromo-4-fluoro-2-methylanilino)phenyl]carbamate is sourced from PubChem (CID 114199958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).