4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate

C16H11F5N2O7S — CID 159413937

IUPAC4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C9H8FNO2.C7H3F4NO5S/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11/h3-6H,1-2H2;1-3H
InChIKeyLOXRDUBIGJDLGO-UHFFFAOYSA-N
MW470.33 g/mol
LogP4.57
Rot. Bonds5

About 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate

4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate (PubChem CID 159413937) has the molecular formula C16H11F5N2O7S and a molecular weight of 470.33 g/mol. Its IUPAC name is 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate.

Molecular Properties

Compound Name4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
PubChem CID159413937
Molecular FormulaC16H11F5N2O7S
Molecular Weight470.33 g/mol
Exact Mass470.02
IUPAC Name4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate
SMILESO=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F
InChIInChI=1S/C9H8FNO2.C7H3F4NO5S/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11/h3-6H,1-2H2;1-3H
InChIKeyLOXRDUBIGJDLGO-UHFFFAOYSA-N
XLogP4.57
TPSA129.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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
4-(3-fluoro-4-nitrophenyl)piperidine
CID 83403967
(3-fluoro-4-nitrophenyl) phenyl sulfate
CID 11289945
(2,4-difluoro-5-nitrophenyl) trifluoromethanesulfonate
CID 122361170
(5-chloro-2-nitrophenyl) trifluoromethanesulfonate
CID 122200868
1-cyclopropyl-2-(3-fluoro-4-nitrophenoxy)ethanone
CID 63904794
3-(3-fluoro-4-nitrophenyl)boretane-1-carbonitrile
CID 167470459
4-(2-cyclopropyloxyethoxy)-2-fluoro-1-nitrobenzene
CID 176909165
4-cyclopropyl-2-nitrophenol
CID 12608020
4-(3-bromocyclobutyl)oxy-2-fluoro-1-nitrobenzene
CID 66344105
[4-(4-fluorophenyl)-2-nitrophenyl] trifluoromethanesulfonate
CID 150616068
3-(3-fluoro-4-nitrophenoxy)benzoic acid
CID 63941299

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The IUPAC name of 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate (CID 159413937) is 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate.
What is the SMILES notation for 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The canonical SMILES for 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate is O=[N+]([O-])c1ccc(C2CC2)cc1F.O=[N+]([O-])c1ccc(OS(=O)(=O)C(F)(F)F)cc1F.
What is the InChIKey of 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
The InChIKey is LOXRDUBIGJDLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2.C7H3F4NO5S/c10-8-5-7(6-1-2-6)3-4-9(8)11(12)13;8-5-3-4(1-2-6(5)12(13)14)17-18(15,16)7(9,10)11/h3-6H,1-2H2;1-3H.
What are the key properties of 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate?
4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate has a molecular weight of 470.33 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-fluoro-1-nitrobenzene;(3-fluoro-4-nitrophenyl) trifluoromethanesulfonate is sourced from PubChem (CID 159413937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).