tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate

C16H22FN3O2 — CID 87780041

IUPACtert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN=C=Nc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)19-11-5-4-10-18-12-20-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,19,21)
InChIKeyOYSUJLKJQNNGOT-UHFFFAOYSA-N
MW307.37 g/mol
LogP3.94
Rot. Bonds6

About tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate

tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate (PubChem CID 87780041) has the molecular formula C16H22FN3O2 and a molecular weight of 307.37 g/mol. Its IUPAC name is tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate
PubChem CID87780041
Molecular FormulaC16H22FN3O2
Molecular Weight307.37 g/mol
Exact Mass307.17
IUPAC Nametert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN=C=Nc1ccc(F)cc1
InChIInChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)19-11-5-4-10-18-12-20-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,19,21)
InChIKeyOYSUJLKJQNNGOT-UHFFFAOYSA-N
XLogP3.94
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 87779571
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CID 142223161
tert-butyl N-[2-[[2-(4-fluorophenyl)acetyl]amino]ethyl]carbamate
CID 71089085
tert-butyl N-[3-[[N-[3-(4-fluorophenoxy)propyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111887325
tert-butyl N-[3-[(4-fluorophenyl)methylideneamino]propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 11144852
tert-butyl N-[3-[4-[(4-fluorophenyl)diazenyl]-2-methylimidazol-1-yl]propyl]carbamate
CID 142740624
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
CID 107095376
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]butyl]carbamate
CID 107250837
tert-butyl N-[2-[[N-ethyl-N'-[(4-fluorophenyl)methyl]carbamimidoyl]amino]ethyl]carbamate
CID 111232661
tert-butyl N-[2-[1-(4-fluorophenyl)propylamino]propyl]carbamate
CID 107248141
tert-butyl N-[2-[[N-[(4-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
CID 111233545
tert-butyl N-(9-azidononyl)carbamate
CID 138393789

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate (CID 87780041) is tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate is CC(C)(C)OC(=O)NCCCCN=C=Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate?
The InChIKey is OYSUJLKJQNNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O2/c1-16(2,3)22-15(21)19-11-5-4-10-18-12-20-14-8-6-13(17)7-9-14/h6-9H,4-5,10-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate?
tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate has a molecular weight of 307.37 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate is sourced from PubChem (CID 87780041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).