tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate

C16H24ClFN2O2 — CID 103844995

IUPACtert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C16H24ClFN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-8-12(17)6-7-13(11)18/h6-8,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyXDFMCGPICCYQTB-UHFFFAOYSA-N
MW330.83 g/mol
LogP3.87
Rot. Bonds5

About tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate

tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate (PubChem CID 103844995) has the molecular formula C16H24ClFN2O2 and a molecular weight of 330.83 g/mol. Its IUPAC name is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
PubChem CID103844995
Molecular FormulaC16H24ClFN2O2
Molecular Weight330.83 g/mol
Exact Mass330.15
IUPAC Nametert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate
SMILESCC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1F
InChIInChI=1S/C16H24ClFN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-8-12(17)6-7-13(11)18/h6-8,20H,9-10H2,1-5H3,(H,19,21)
InChIKeyXDFMCGPICCYQTB-UHFFFAOYSA-N
XLogP3.87
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.83
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(5-chloro-2-fluorophenyl)methylamino]carbamate
CID 107237313
tert-butyl N-[(E)-4-[(5-chloro-2-fluorophenyl)methylamino]but-2-enyl]carbamate
CID 107253184
2-N-[(5-chloro-2-fluorophenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115132726
[4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]boronic acid
CID 59463172
tert-butyl N-[2-[(2,3-dihydroxyphenyl)methylamino]-2-methylpropyl]carbamate
CID 107249254
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutan-2-amine
CID 115762196
tert-butyl N-[2-[(3-bromo-4-chlorophenyl)methylamino]-2-methylpropyl]carbamate
CID 107249263
4-chloro-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoate
CID 7146376
tert-butyl N-[2-methyl-2-[(4-methyl-3-pyridinyl)methylamino]propyl]carbamate
CID 107249231
N-[(5-chloro-2-fluorophenyl)methyl]-2-methylpropan-2-amine
CID 60984555
tert-butyl N-[2-methyl-2-[(2,4,6-trimethylphenyl)methylamino]propyl]carbamate
CID 107249252
N-[(5-chloro-2-fluorophenyl)methyl]-3-oxobutanamide
CID 115176410

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate (CID 103844995) is tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate is CC(C)(CNC(=O)OC(C)(C)C)NCc1cc(Cl)ccc1F.
What is the InChIKey of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate?
The InChIKey is XDFMCGPICCYQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClFN2O2/c1-15(2,3)22-14(21)19-10-16(4,5)20-9-11-8-12(17)6-7-13(11)18/h6-8,20H,9-10H2,1-5H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate?
tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate has a molecular weight of 330.83 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(5-chloro-2-fluorophenyl)methylamino]-2-methylpropyl]carbamate is sourced from PubChem (CID 103844995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).