1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine

C14H20FN5O6 — CID 15142099

IUPAC1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
SMILESCC(C)(C)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN5O6/c1-13(2,3)16-8-10(18(21)22)7(15)11(19(23)24)9(12(8)20(25)26)17-14(4,5)6/h16-17H,1-6H3
InChIKeyJTPWIZOSMQWAFA-UHFFFAOYSA-N
MW373.34 g/mol
LogP3.97
Rot. Bonds5

About 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine

1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine (PubChem CID 15142099) has the molecular formula C14H20FN5O6 and a molecular weight of 373.34 g/mol. Its IUPAC name is 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
PubChem CID15142099
Molecular FormulaC14H20FN5O6
Molecular Weight373.34 g/mol
Exact Mass373.14
IUPAC Name1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine
SMILESCC(C)(C)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C14H20FN5O6/c1-13(2,3)16-8-10(18(21)22)7(15)11(19(23)24)9(12(8)20(25)26)17-14(4,5)6/h16-17H,1-6H3
InChIKeyJTPWIZOSMQWAFA-UHFFFAOYSA-N
XLogP3.97
TPSA153.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.34
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetamido-5-fluoro-2,4,6-trinitrophenyl)acetamide
CID 12577939
1,3,5-trifluoro-2-methyl-4,6-dinitrobenzene
CID 53429897
2,3,5,6-tetrafluoro-4-nitro-N-(2,3,5,6-tetrafluoro-4-nitrophenyl)aniline
CID 10927558
1,2,4,5-tetrafluoro-3-methoxy-6-nitrobenzene
CID 4261372
1,3-difluoro-5-methoxy-2,4,6-trinitrobenzene
CID 156781036
1-tert-butyl-2,3,5-trifluoro-6-methyl-4-nitrobenzene
CID 167696751
5-fluoro-2,4,6-trinitrobenzene-1,3-diol;hydroxylamine
CID 175487013
N-(2,3,4,5-tetrafluoro-6-nitrophenyl)carbamoyl chloride
CID 135378900
N-tert-butyl-5-methyl-4-nitro-1H-pyrazole-3-carboxamide
CID 15126158
N-tert-butyl-5,7-dinitro-2,1,3-benzoxadiazol-4-amine
CID 4564824
1-tert-butyl-2-[6-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]hydrazine
CID 22537549
1,2,4,5-tetrafluoro-3-iodo-6-nitrobenzene
CID 23234800

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine (CID 15142099) is 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine is CC(C)(C)Nc1c([N+](=O)[O-])c(F)c([N+](=O)[O-])c(NC(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine?
The InChIKey is JTPWIZOSMQWAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN5O6/c1-13(2,3)16-8-10(18(21)22)7(15)11(19(23)24)9(12(8)20(25)26)17-14(4,5)6/h16-17H,1-6H3.
What are the key properties of 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine?
1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine has a molecular weight of 373.34 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-ditert-butyl-5-fluoro-2,4,6-trinitrobenzene-1,3-diamine is sourced from PubChem (CID 15142099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).