tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate

C16H22ClFN2O2 — CID 107253317

IUPACtert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-5-4-6-19-11-12-8-13(17)10-14(18)9-12/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyRXNDXFBLXSILCO-SNAWJCMRSA-N
MW328.81 g/mol
LogP3.65
Rot. Bonds6

About tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate (PubChem CID 107253317) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
PubChem CID107253317
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(F)cc(Cl)c1
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-5-4-6-19-11-12-8-13(17)10-14(18)9-12/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyRXNDXFBLXSILCO-SNAWJCMRSA-N
XLogP3.65
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.81
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]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

tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]carbamate
CID 104938096
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]propyl]carbamate
CID 107248595
tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[3-[3-fluoro-5-(hydroxymethyl)phenyl]prop-2-enyl]carbamate
CID 169467398
tert-butyl N-[2-[(3-chloro-5-fluorophenyl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107246007
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[3-(3-chloro-5-formylphenyl)prop-2-enyl]carbamate
CID 169467394
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[(E)-4-[(5-bromo-3-pyridinyl)methylamino]but-2-enyl]carbamate
CID 107253146
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate (CID 107253317) is tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cc(F)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate?
The InChIKey is RXNDXFBLXSILCO-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-7-5-4-6-19-11-12-8-13(17)10-14(18)9-12/h4-5,8-10,19H,6-7,11H2,1-3H3,(H,20,21)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate has a molecular weight of 328.81 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).