(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one

C21H16F9NO — CID 58247990

IUPAC(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
SMILESNCc1ccc(/C=C/C(=O)CC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H16F9NO/c22-19(23,24)15-3-1-2-13(9-15)18(21(28,29)30)10-16(32)7-5-12-4-6-14(11-31)17(8-12)20(25,26)27/h1-9,18H,10-11,31H2/b7-5+
InChIKeySYLNKWQCKAWKGF-FNORWQNLSA-N
MW469.35 g/mol
LogP6.50
Rot. Bonds6

About (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one

(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one (PubChem CID 58247990) has the molecular formula C21H16F9NO and a molecular weight of 469.35 g/mol. Its IUPAC name is (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
PubChem CID58247990
Molecular FormulaC21H16F9NO
Molecular Weight469.35 g/mol
Exact Mass469.11
IUPAC Name(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one
SMILESNCc1ccc(/C=C/C(=O)CC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H16F9NO/c22-19(23,24)15-3-1-2-13(9-15)18(21(28,29)30)10-16(32)7-5-12-4-6-14(11-31)17(8-12)20(25,26)27/h1-9,18H,10-11,31H2/b7-5+
InChIKeySYLNKWQCKAWKGF-FNORWQNLSA-N
XLogP6.50
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.35
LogP ≤ 56.50
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-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?
The IUPAC name of (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one (CID 58247990) is (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one.
What is the SMILES notation for (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?
The canonical SMILES for (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one is NCc1ccc(/C=C/C(=O)CC(c2cccc(C(F)(F)F)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?
The InChIKey is SYLNKWQCKAWKGF-FNORWQNLSA-N. The full InChI is InChI=1S/C21H16F9NO/c22-19(23,24)15-3-1-2-13(9-15)18(21(28,29)30)10-16(32)7-5-12-4-6-14(11-31)17(8-12)20(25,26)27/h1-9,18H,10-11,31H2/b7-5+.
What are the key properties of (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one?
(E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one has a molecular weight of 469.35 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(aminomethyl)-3-(trifluoromethyl)phenyl]-6,6,6-trifluoro-5-[3-(trifluoromethyl)phenyl]hex-1-en-3-one is sourced from PubChem (CID 58247990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).