2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene

C22H28F3NO4 — CID 54329662

IUPAC2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCCC(C)c1cc([N+](=O)[O-])ccc1OC.COc1ccc(C(F)(F)F)cc1C(C)C
InChIInChI=1S/C11H13F3O.C11H15NO3/c1-7(2)9-6-8(11(12,13)14)4-5-10(9)15-3;1-4-8(2)10-7-9(12(13)14)5-6-11(10)15-3/h4-7H,1-3H3;5-8H,4H2,1-3H3
InChIKeySXLGVSIVFTXSIH-UHFFFAOYSA-N
MW427.46 g/mol
LogP6.95
Rot. Bonds6

About 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene

2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene (PubChem CID 54329662) has the molecular formula C22H28F3NO4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene
PubChem CID54329662
Molecular FormulaC22H28F3NO4
Molecular Weight427.46 g/mol
Exact Mass427.20
IUPAC Name2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene
SMILESCCC(C)c1cc([N+](=O)[O-])ccc1OC.COc1ccc(C(F)(F)F)cc1C(C)C
InChIInChI=1S/C11H13F3O.C11H15NO3/c1-7(2)9-6-8(11(12,13)14)4-5-10(9)15-3;1-4-8(2)10-7-9(12(13)14)5-6-11(10)15-3/h4-7H,1-3H3;5-8H,4H2,1-3H3
InChIKeySXLGVSIVFTXSIH-UHFFFAOYSA-N
XLogP6.95
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 56.95
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene (CID 54329662) is 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene is CCC(C)c1cc([N+](=O)[O-])ccc1OC.COc1ccc(C(F)(F)F)cc1C(C)C.
What is the InChIKey of 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene?
The InChIKey is SXLGVSIVFTXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C11H15NO3/c1-7(2)9-6-8(11(12,13)14)4-5-10(9)15-3;1-4-8(2)10-7-9(12(13)14)5-6-11(10)15-3/h4-7H,1-3H3;5-8H,4H2,1-3H3.
What are the key properties of 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene?
2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene has a molecular weight of 427.46 g/mol, XLogP of 6.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-1-methoxy-4-nitrobenzene;1-methoxy-2-propan-2-yl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 54329662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).