1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene

C13H12F3NO3 — CID 118414959

IUPAC1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene
SMILESCOC1=CCC([N+](=O)[O-])C(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H12F3NO3/c1-20-7-2-3-13(17(18)19)9(4-7)8-5-11(15)12(16)6-10(8)14/h2,5-6,9,13H,3-4H2,1H3
InChIKeyIQDNMSRRNOGRSG-UHFFFAOYSA-N
MW287.24 g/mol
LogP3.16
Rot. Bonds3

About 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene

1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene (PubChem CID 118414959) has the molecular formula C13H12F3NO3 and a molecular weight of 287.24 g/mol. Its IUPAC name is 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene.

Molecular Properties

Compound Name1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene
PubChem CID118414959
Molecular FormulaC13H12F3NO3
Molecular Weight287.24 g/mol
Exact Mass287.08
IUPAC Name1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene
SMILESCOC1=CCC([N+](=O)[O-])C(c2cc(F)c(F)cc2F)C1
InChIInChI=1S/C13H12F3NO3/c1-20-7-2-3-13(17(18)19)9(4-7)8-5-11(15)12(16)6-10(8)14/h2,5-6,9,13H,3-4H2,1H3
InChIKeyIQDNMSRRNOGRSG-UHFFFAOYSA-N
XLogP3.16
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene?
The IUPAC name of 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene (CID 118414959) is 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene.
What is the SMILES notation for 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene?
The canonical SMILES for 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene is COC1=CCC([N+](=O)[O-])C(c2cc(F)c(F)cc2F)C1.
What is the InChIKey of 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene?
The InChIKey is IQDNMSRRNOGRSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3NO3/c1-20-7-2-3-13(17(18)19)9(4-7)8-5-11(15)12(16)6-10(8)14/h2,5-6,9,13H,3-4H2,1H3.
What are the key properties of 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene?
1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene has a molecular weight of 287.24 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4-trifluoro-5-(3-methoxy-6-nitrocyclohex-3-en-1-yl)benzene is sourced from PubChem (CID 118414959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).