tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate

C13H18ClFN2O2 — CID 115868886

IUPACtert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-7-6-16-9-4-5-11(15)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyOXTPCBFYSUHQJA-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.42
Rot. Bonds4

About tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate

tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate (PubChem CID 115868886) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
PubChem CID115868886
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Nametert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCNc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-7-6-16-9-4-5-11(15)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,17,18)
InChIKeyOXTPCBFYSUHQJA-UHFFFAOYSA-N
XLogP3.42
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.42
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-[2-(3-chloro-4-cyanoanilino)ethyl]carbamate
CID 115620922
tert-butyl N-[4-(3-chloro-4-fluorophenyl)but-3-enyl]carbamate
CID 170490014
tert-butyl N-[2-(2-amino-4-chloro-5-fluoroanilino)ethyl]carbamate
CID 114517992
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-(4-acetamidoanilino)ethyl]carbamate
CID 115628869
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl 4-(3-chloro-4-fluoroanilino)-4-oxobutanoate
CID 106706994
tert-butyl N-[3-[3-chloro-4-(methanesulfonamido)anilino]propyl]carbamate
CID 113269164
tert-butyl N-[2-[(3-chloro-4-fluorophenyl)methyl]-3-hydroxy-2-methylpropyl]carbamate
CID 106508715
tert-butyl N-[2-(2,3,5,6-tetrafluoroanilino)ethyl]carbamate
CID 107644133
tert-butyl N-[2-(4-methoxyanilino)ethyl]carbamate
CID 112689424

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate (CID 115868886) is tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate is CC(C)(C)OC(=O)NCCNc1ccc(F)c(Cl)c1.
What is the InChIKey of tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate?
The InChIKey is OXTPCBFYSUHQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-13(2,3)19-12(18)17-7-6-16-9-4-5-11(15)10(14)8-9/h4-5,8,16H,6-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate?
tert-butyl N-[2-(3-chloro-4-fluoroanilino)ethyl]carbamate has a molecular weight of 288.75 g/mol, XLogP of 3.42, 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-(3-chloro-4-fluoroanilino)ethyl]carbamate is sourced from PubChem (CID 115868886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).