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

C16H22ClFN2O2 — CID 107253184

IUPACtert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(Cl)ccc1F
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-5-4-8-19-11-12-10-13(17)6-7-14(12)18/h4-7,10,19H,8-9,11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyBSZKGKMLLVPRGJ-SNAWJCMRSA-N
MW328.81 g/mol
LogP3.65
Rot. Bonds6

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

tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate (PubChem CID 107253184) has the molecular formula C16H22ClFN2O2 and a molecular weight of 328.81 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
PubChem CID107253184
Molecular FormulaC16H22ClFN2O2
Molecular Weight328.81 g/mol
Exact Mass328.14
IUPAC Nametert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(Cl)ccc1F
InChIInChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-5-4-8-19-11-12-10-13(17)6-7-14(12)18/h4-7,10,19H,8-9,11H2,1-3H3,(H,20,21)/b5-4+
InChIKeyBSZKGKMLLVPRGJ-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'}

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Related Compounds

tert-butyl N-[(E)-4-[(4-chloro-2-methylphenyl)methylamino]but-2-enyl]carbamate
CID 107299182
tert-butyl N-[(E)-4-[(3-chloro-5-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253317
tert-butyl N-[3-(4-chloro-2-fluorophenyl)prop-2-enyl]carbamate
CID 169467051
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
CID 103844995
tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(E)-4-[(2,3,4-trihydroxyphenyl)methylamino]but-2-enyl]carbamate
CID 107731069
tert-butyl N-[(E)-4-[(2-hydroxy-5-methoxyphenyl)methylamino]but-2-enyl]carbamate
CID 107253246
tert-butyl N-[3-(5-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467081
tert-butyl N-[3-(4-chloro-2-hydroxyphenyl)prop-2-enyl]carbamate
CID 169467082
tert-butyl N-[(E)-4-[[4-(difluoromethyl)phenyl]methylamino]but-2-enyl]carbamate
CID 107253306
tert-butyl N-[3-(5-chloro-2-cyanophenyl)prop-2-enyl]carbamate
CID 169467512
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]ethyl]-N-cyclopropylcarbamate
CID 107246476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate (CID 107253184) is tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cc(Cl)ccc1F.
What is the InChIKey of tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate?
The InChIKey is BSZKGKMLLVPRGJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H22ClFN2O2/c1-16(2,3)22-15(21)20-9-5-4-8-19-11-12-10-13(17)6-7-14(12)18/h4-7,10,19H,8-9,11H2,1-3H3,(H,20,21)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(5-chloro-2-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-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107253184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).