1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one

C13H11F6NO3 — CID 163213495

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one
SMILESCC(C)(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C13H11F6NO3/c1-11(2,20(22)23)6-10(21)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,6H2,1-2H3
InChIKeyVZOFZTQVKVQYLE-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.35
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one

1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one (PubChem CID 163213495) has the molecular formula C13H11F6NO3 and a molecular weight of 343.22 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one
PubChem CID163213495
Molecular FormulaC13H11F6NO3
Molecular Weight343.22 g/mol
Exact Mass343.06
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one
SMILESCC(C)(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-]
InChIInChI=1S/C13H11F6NO3/c1-11(2,20(22)23)6-10(21)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,6H2,1-2H3
InChIKeyVZOFZTQVKVQYLE-UHFFFAOYSA-N
XLogP4.35
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one (CID 163213495) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one is CC(C)(CC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[N+](=O)[O-].
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one?
The InChIKey is VZOFZTQVKVQYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6NO3/c1-11(2,20(22)23)6-10(21)7-3-8(12(14,15)16)5-9(4-7)13(17,18)19/h3-5H,6H2,1-2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one?
1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one has a molecular weight of 343.22 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-methyl-3-nitrobutan-1-one is sourced from PubChem (CID 163213495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).