(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one

C13H14F3NO2 — CID 58741648

IUPAC(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one
SMILESCCCCO/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-2-3-9-19-17-12(13(14,15)16)11(18)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/b17-12-
InChIKeyILTXINFSUQFTQM-ATVHPVEESA-N
MW273.25 g/mol
LogP3.60
Rot. Bonds6

About (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one

(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one (PubChem CID 58741648) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one.

Molecular Properties

Compound Name(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one
PubChem CID58741648
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one
SMILESCCCCO/N=C(/C(=O)c1ccccc1)C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-2-3-9-19-17-12(13(14,15)16)11(18)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/b17-12-
InChIKeyILTXINFSUQFTQM-ATVHPVEESA-N
XLogP3.60
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one?
The IUPAC name of (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one (CID 58741648) is (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one.
What is the SMILES notation for (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one?
The canonical SMILES for (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one is CCCCO/N=C(/C(=O)c1ccccc1)C(F)(F)F.
What is the InChIKey of (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one?
The InChIKey is ILTXINFSUQFTQM-ATVHPVEESA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-2-3-9-19-17-12(13(14,15)16)11(18)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3/b17-12-.
What are the key properties of (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one?
(2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one has a molecular weight of 273.25 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-butoxyimino-3,3,3-trifluoro-1-phenylpropan-1-one is sourced from PubChem (CID 58741648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).