1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene

C13H14F4N2O4 — CID 173451460

IUPAC1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(F)(F)C(C)(F)F
InChIInChI=1S/C13H14F4N2O4/c1-11(2,3)8-5-7(18(20)21)6-9(19(22)23)10(8)13(16,17)12(4,14)15/h5-6H,1-4H3
InChIKeyFBUQVKAXBFXNTI-UHFFFAOYSA-N
MW338.26 g/mol
LogP4.55
Rot. Bonds4

About 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene

1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene (PubChem CID 173451460) has the molecular formula C13H14F4N2O4 and a molecular weight of 338.26 g/mol. Its IUPAC name is 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene
PubChem CID173451460
Molecular FormulaC13H14F4N2O4
Molecular Weight338.26 g/mol
Exact Mass338.09
IUPAC Name1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(F)(F)C(C)(F)F
InChIInChI=1S/C13H14F4N2O4/c1-11(2,3)8-5-7(18(20)21)6-9(19(22)23)10(8)13(16,17)12(4,14)15/h5-6H,1-4H3
InChIKeyFBUQVKAXBFXNTI-UHFFFAOYSA-N
XLogP4.55
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.26
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-dinitro-6-(trifluoromethyl)benzenediazonium
CID 56974236
2-methyl-1,3,5-trinitrobenzene
CID 87172748
strontium bis(2,4,6-trinitrophenolate)
CID 90471623
(2-tert-butyl-4,6-dinitrophenyl) ethyl carbonate
CID 14304763
N-[2,4-dinitro-6-(trifluoromethyl)phenyl]-1,1,1-trifluoromethanesulfonamide
CID 59046680
N-methyl-N-(4-methylphenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 13003468
2-(2,3-dimethyl-5-nitrophenyl)-1,1,1-trifluoropropan-2-ol
CID 58543591
calcium bis(2,4,6-trinitrophenolate)
CID 517024
2-tert-butyl-1-methylsulfanyl-4-nitrobenzene
CID 171976395
1-bromo-2-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 58563490
2-chloro-1-methyl-5-nitro-3-(trifluoromethyl)benzene
CID 13489933
1,3-difluoro-5-nitro-2-(trifluoromethyl)benzene
CID 57432868

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene?
The IUPAC name of 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene (CID 173451460) is 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene.
What is the SMILES notation for 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene?
The canonical SMILES for 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene is CC(C)(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1C(F)(F)C(C)(F)F.
What is the InChIKey of 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene?
The InChIKey is FBUQVKAXBFXNTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O4/c1-11(2,3)8-5-7(18(20)21)6-9(19(22)23)10(8)13(16,17)12(4,14)15/h5-6H,1-4H3.
What are the key properties of 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene?
1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene has a molecular weight of 338.26 g/mol, XLogP of 4.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,5-dinitro-2-(1,1,2,2-tetrafluoropropyl)benzene is sourced from PubChem (CID 173451460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).