2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol

C11H8Cl2F3NO — CID 135753374

IUPAC2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/CCC(F)=C(F)F
InChIInChI=1S/C11H8Cl2F3NO/c12-7-3-6(10(18)8(13)4-7)5-17-2-1-9(14)11(15)16/h3-5,18H,1-2H2/b17-5+
InChIKeyVVUPWDVZERPXFT-YAXRCOADSA-N
MW298.09 g/mol
LogP4.59
Rot. Bonds4

About 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol

2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol (PubChem CID 135753374) has the molecular formula C11H8Cl2F3NO and a molecular weight of 298.09 g/mol. Its IUPAC name is 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol.

Molecular Properties

Compound Name2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol
PubChem CID135753374
Molecular FormulaC11H8Cl2F3NO
Molecular Weight298.09 g/mol
Exact Mass296.99
IUPAC Name2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol
SMILESOc1c(Cl)cc(Cl)cc1/C=N/CCC(F)=C(F)F
InChIInChI=1S/C11H8Cl2F3NO/c12-7-3-6(10(18)8(13)4-7)5-17-2-1-9(14)11(15)16/h3-5,18H,1-2H2/b17-5+
InChIKeyVVUPWDVZERPXFT-YAXRCOADSA-N
XLogP4.59
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.09
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol?
The IUPAC name of 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol (CID 135753374) is 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol.
What is the SMILES notation for 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol?
The canonical SMILES for 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol is Oc1c(Cl)cc(Cl)cc1/C=N/CCC(F)=C(F)F.
What is the InChIKey of 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol?
The InChIKey is VVUPWDVZERPXFT-YAXRCOADSA-N. The full InChI is InChI=1S/C11H8Cl2F3NO/c12-7-3-6(10(18)8(13)4-7)5-17-2-1-9(14)11(15)16/h3-5,18H,1-2H2/b17-5+.
What are the key properties of 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol?
2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol has a molecular weight of 298.09 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-6-(3,4,4-trifluorobut-3-enyliminomethyl)phenol is sourced from PubChem (CID 135753374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).