(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one

C11H7F6NO — CID 2223711

IUPAC(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
SMILESO=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H/b5-4+
InChIKeyRFKAPZRAJMGVBU-SNAWJCMRSA-N
MW283.17 g/mol
LogP3.76
Rot. Bonds3

About (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one

(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one (PubChem CID 2223711) has the molecular formula C11H7F6NO and a molecular weight of 283.17 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
PubChem CID2223711
Molecular FormulaC11H7F6NO
Molecular Weight283.17 g/mol
Exact Mass283.04
IUPAC Name(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one
SMILESO=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H/b5-4+
InChIKeyRFKAPZRAJMGVBU-SNAWJCMRSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one (CID 2223711) is (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one is O=C(/C=C/Nc1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
The InChIKey is RFKAPZRAJMGVBU-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H7F6NO/c12-10(13,14)7-2-1-3-8(6-7)18-5-4-9(19)11(15,16)17/h1-6,18H/b5-4+.
What are the key properties of (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one?
(E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one has a molecular weight of 283.17 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-4-[3-(trifluoromethyl)anilino]but-3-en-2-one is sourced from PubChem (CID 2223711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).