1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

C17H22F3NO2 — CID 25100233

IUPAC1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(CCCC)c([N+](=O)[O-])c(CCCC)c1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-4-6-8-13-10-15(12(3)17(18,19)20)11-14(9-7-5-2)16(13)21(22)23/h10-11H,3-9H2,1-2H3
InChIKeyGNWZRVIAMGVHFG-UHFFFAOYSA-N
MW329.36 g/mol
LogP5.86
Rot. Bonds8

About 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene

1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (PubChem CID 25100233) has the molecular formula C17H22F3NO2 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.

Molecular Properties

Compound Name1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
PubChem CID25100233
Molecular FormulaC17H22F3NO2
Molecular Weight329.36 g/mol
Exact Mass329.16
IUPAC Name1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene
SMILESC=C(c1cc(CCCC)c([N+](=O)[O-])c(CCCC)c1)C(F)(F)F
InChIInChI=1S/C17H22F3NO2/c1-4-6-8-13-10-15(12(3)17(18,19)20)11-14(9-7-5-2)16(13)21(22)23/h10-11H,3-9H2,1-2H3
InChIKeyGNWZRVIAMGVHFG-UHFFFAOYSA-N
XLogP5.86
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.36
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The IUPAC name of 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene (CID 25100233) is 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene.
What is the SMILES notation for 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The canonical SMILES for 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is C=C(c1cc(CCCC)c([N+](=O)[O-])c(CCCC)c1)C(F)(F)F.
What is the InChIKey of 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
The InChIKey is GNWZRVIAMGVHFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3NO2/c1-4-6-8-13-10-15(12(3)17(18,19)20)11-14(9-7-5-2)16(13)21(22)23/h10-11H,3-9H2,1-2H3.
What are the key properties of 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene?
1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene has a molecular weight of 329.36 g/mol, XLogP of 5.86, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-2-nitro-5-(3,3,3-trifluoroprop-1-en-2-yl)benzene is sourced from PubChem (CID 25100233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).