tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate

C18H21FN2O2 — CID 122213267

IUPACtert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)20-21(13-14-7-5-4-6-8-14)16-11-9-15(19)10-12-16/h4-12H,13H2,1-3H3,(H,20,22)
InChIKeyNIISGTHGANGYEW-UHFFFAOYSA-N
MW316.38 g/mol
LogP4.27
Rot. Bonds4

About tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate

tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate (PubChem CID 122213267) has the molecular formula C18H21FN2O2 and a molecular weight of 316.38 g/mol. Its IUPAC name is tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate.

Molecular Properties

Compound Nametert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
PubChem CID122213267
Molecular FormulaC18H21FN2O2
Molecular Weight316.38 g/mol
Exact Mass316.16
IUPAC Nametert-butyl N-(N-benzyl-4-fluoroanilino)carbamate
SMILESCC(C)(C)OC(=O)NN(Cc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)20-21(13-14-7-5-4-6-8-14)16-11-9-15(19)10-12-16/h4-12H,13H2,1-3H3,(H,20,22)
InChIKeyNIISGTHGANGYEW-UHFFFAOYSA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 54.27
H-Bond Donors ≤ 51
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-(N-benzyl-4-methoxyanilino)carbamate
CID 122213269
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
N'-benzyl-2,2,2-trifluoro-N'-phenylacetohydrazide
CID 71671643
tert-butyl N-[benzyl(2,2-dimethylbutanoyl)amino]carbamate
CID 178067850
benzylsulfanyl-[(2-methylpropan-2-yl)oxycarbonylamino]carbamic acid
CID 156714198
4-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]benzoic acid
CID 68906286
tert-butyl N-[4-bromo-N-(methylcarbamoyl)anilino]carbamate
CID 178109140
tert-butyl N-[2-[[benzyl(methyl)carbamoyl]amino]ethyl]carbamate
CID 60613829
tert-butyl N-(4-methyl-N-prop-2-ynylanilino)carbamate
CID 11425458
benzyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
CID 143832483
5-[[(2-methylpropan-2-yl)oxycarbonylamino]-phenylcarbamoyl]thiophene-2-carboxylic acid
CID 22041428
tert-butyl N-[3-[3-[benzyl(methyl)amino]propylamino]propyl]carbamate
CID 130163649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate?
The IUPAC name of tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate (CID 122213267) is tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate.
What is the SMILES notation for tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate?
The canonical SMILES for tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate is CC(C)(C)OC(=O)NN(Cc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate?
The InChIKey is NIISGTHGANGYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O2/c1-18(2,3)23-17(22)20-21(13-14-7-5-4-6-8-14)16-11-9-15(19)10-12-16/h4-12H,13H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate?
tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate has a molecular weight of 316.38 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(N-benzyl-4-fluoroanilino)carbamate is sourced from PubChem (CID 122213267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).