2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate

C52H52BF6N11O16S — CID 159401433

IUPAC2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
SMILESNc1cc(C2CC2)ccc1[N+](=O)[O-].Nc1ccc(C2CC2)cc1N.O=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(O)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.OB(O)C1CC1.[N-]=[N+]=Nc1cc(C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2.C9H8N4O2.C9H10N2O2.C9H12N2.C7H3F4NO5S.C6H4FNO3.C3H7BO2/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-12-11-8-5-7(6-1-2-6)3-4-9(8)13(14)15;10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-8-4-3-7(5-9(8)11)6-1-2-6;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11;7-5-3-4(9)1-2-6(5)8(10)11;5-4(6)3-1-2-3/h3-6H,1-2H2;3-6H,1-2H2;3-6H,1-2,10H2;3-6H,1-2,10-11H2;1-3H;1-3,9H;3,5-6H,1-2H2
InChIKeyLNJRZDDWAITJFO-UHFFFAOYSA-N
MW1243.92 g/mol
LogP12.83
Rot. Bonds13

About 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate

2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate (PubChem CID 159401433) has the molecular formula C52H52BF6N11O16S and a molecular weight of 1243.92 g/mol. Its IUPAC name is 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
PubChem CID159401433
Molecular FormulaC52H52BF6N11O16S
Molecular Weight1243.92 g/mol
Exact Mass1243.33
IUPAC Name2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
SMILESNc1cc(C2CC2)ccc1[N+](=O)[O-].Nc1ccc(C2CC2)cc1N.O=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(O)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.OB(O)C1CC1.[N-]=[N+]=Nc1cc(C2CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8FNO2.C9H8N4O2.C9H10N2O2.C9H12N2.C7H3F4NO5S.C6H4FNO3.C3H7BO2/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-12-11-8-5-7(6-1-2-6)3-4-9(8)13(14)15;10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-8-4-3-7(5-9(8)11)6-1-2-6;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11;7-5-3-4(9)1-2-6(5)8(10)11;5-4(6)3-1-2-3/h3-6H,1-2H2;3-6H,1-2H2;3-6H,1-2,10H2;3-6H,1-2,10-11H2;1-3H;1-3,9H;3,5-6H,1-2H2
InChIKeyLNJRZDDWAITJFO-UHFFFAOYSA-N
XLogP12.83
TPSA446.58 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001243.92
LogP ≤ 512.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate (CID 159401433) is 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate is Nc1cc(C2CC2)ccc1[N+](=O)[O-].Nc1ccc(C2CC2)cc1N.O=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(O)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.OB(O)C1CC1.[N-]=[N+]=Nc1cc(C2CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is LNJRZDDWAITJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2.C9H8N4O2.C9H10N2O2.C9H12N2.C7H3F4NO5S.C6H4FNO3.C3H7BO2/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-12-11-8-5-7(6-1-2-6)3-4-9(8)13(14)15;10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;10-8-4-3-7(5-9(8)11)6-1-2-6;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11;7-5-3-4(9)1-2-6(5)8(10)11;5-4(6)3-1-2-3/h3-6H,1-2H2;3-6H,1-2H2;3-6H,1-2,10H2;3-6H,1-2,10-11H2;1-3H;1-3,9H;3,5-6H,1-2H2.
What are the key properties of 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 1243.92 g/mol, XLogP of 12.83, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-4-cyclopropyl-1-nitrobenzene;4-cyclopropylbenzene-1,2-diamine;cyclopropylboronic acid;4-cyclopropyl-2-fluoro-1-nitrobenzene;5-cyclopropyl-2-nitroaniline;3-fluoro-4-nitrophenol;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 159401433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).