tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate

C13H19ClFN3O2 — CID 114517992

IUPACtert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFN3O2/c1-13(2,3)20-12(19)18-5-4-17-11-7-9(15)8(14)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,19)
InChIKeyYNANAMKFBUKQPD-UHFFFAOYSA-N
MW303.76 g/mol
LogP3.00
Rot. Bonds4

About tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate

tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate (PubChem CID 114517992) has the molecular formula C13H19ClFN3O2 and a molecular weight of 303.76 g/mol. Its IUPAC name is tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
PubChem CID114517992
Molecular FormulaC13H19ClFN3O2
Molecular Weight303.76 g/mol
Exact Mass303.11
IUPAC Nametert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1cc(F)c(Cl)cc1N
InChIInChI=1S/C13H19ClFN3O2/c1-13(2,3)20-12(19)18-5-4-17-11-7-9(15)8(14)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,19)
InChIKeyYNANAMKFBUKQPD-UHFFFAOYSA-N
XLogP3.00
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.76
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-2-fluoro-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoic acid
CID 104932905
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
CID 115868886
tert-butyl N-[2-(2-amino-5-methylsulfanylanilino)ethyl]carbamate
CID 59345536
ethyl 2-(2-amino-4-chloro-5-fluoroanilino)acetate
CID 66079161
4-chloro-1-N-(2-ethoxyethyl)-5-fluorobenzene-1,2-diamine
CID 66077409
4-(2-amino-4-chloro-5-fluoroanilino)butan-2-ol
CID 66077275
tert-butyl N-[2-(2-amino-6-chloroanilino)ethyl]carbamate
CID 114518019
tert-butyl N-[2-(2-amino-5-sulfamoylanilino)ethyl]carbamate
CID 104932877
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
4-chloro-5-fluoro-1-N-[3-(2-methoxyethoxy)propyl]benzene-1,2-diamine
CID 114097566

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate (CID 114517992) is tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1cc(F)c(Cl)cc1N.
What is the InChIKey of tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate?
The InChIKey is YNANAMKFBUKQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClFN3O2/c1-13(2,3)20-12(19)18-5-4-17-11-7-9(15)8(14)6-10(11)16/h6-7,17H,4-5,16H2,1-3H3,(H,18,19).
What are the key properties of tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate?
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate has a molecular weight of 303.76 g/mol, XLogP of 3.00, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate is sourced from PubChem (CID 114517992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).