tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate

C12H16ClFN2O2 — CID 107237323

IUPACtert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyMNJGUBWLLZVVFF-UHFFFAOYSA-N
MW274.72 g/mol
LogP3.01
Rot. Bonds3

About tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate

tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate (PubChem CID 107237323) has the molecular formula C12H16ClFN2O2 and a molecular weight of 274.72 g/mol. Its IUPAC name is tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
PubChem CID107237323
Molecular FormulaC12H16ClFN2O2
Molecular Weight274.72 g/mol
Exact Mass274.09
IUPAC Nametert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate
SMILESCC(C)(C)OC(=O)NNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C12H16ClFN2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3,(H,16,17)
InChIKeyMNJGUBWLLZVVFF-UHFFFAOYSA-N
XLogP3.01
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.72
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
(2R)-3-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 67340403
tert-butyl N-[(4-iodophenyl)methylamino]carbamate
CID 130517937
3-[(4-chloro-3-fluorophenyl)methylsulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 107881650
tert-butyl N-[1-(4-chloro-3-fluorophenyl)ethylamino]carbamate
CID 107237052
tert-butyl 2-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 114012328
tert-butyl N-(5-chloro-2,4-difluorophenyl)carbamate
CID 131118705
tert-butyl N-[[4-tert-butyl-3-(methylcarbamoyl)phenyl]methylamino]carbamate
CID 91520984
tert-butyl N-[[4-bromo-3-(ethoxymethyl)phenyl]methylamino]carbamate
CID 171562251
tert-butyl N-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]carbamate
CID 137356809
(2S)-4-(4-chloro-3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]butanoic acid
CID 174579780
tert-butyl N-[(3,4,5-trimethoxyphenyl)methylamino]carbamate
CID 107237065

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate?
The IUPAC name of tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate (CID 107237323) is tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate.
What is the SMILES notation for tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate?
The canonical SMILES for tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate is CC(C)(C)OC(=O)NNCc1ccc(Cl)c(F)c1.
What is the InChIKey of tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate?
The InChIKey is MNJGUBWLLZVVFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFN2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)10(14)6-8/h4-6,15H,7H2,1-3H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate?
tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate has a molecular weight of 274.72 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-chloro-3-fluorophenyl)methylamino]carbamate is sourced from PubChem (CID 107237323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).