3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide

C18H12Cl2F6N2O2 — CID 2803977

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN=Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C18H12Cl2F6N2O2/c19-13-5-10(16(30)14(20)7-13)8-27-28-15(29)2-1-9-3-11(17(21,22)23)6-12(4-9)18(24,25)26/h3-8,30H,1-2H2,(H,28,29)
InChIKeyCLPIOSPONJKZDY-UHFFFAOYSA-N
MW473.20 g/mol
LogP5.82
Rot. Bonds5

About 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide

3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide (PubChem CID 2803977) has the molecular formula C18H12Cl2F6N2O2 and a molecular weight of 473.20 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
PubChem CID2803977
Molecular FormulaC18H12Cl2F6N2O2
Molecular Weight473.20 g/mol
Exact Mass472.02
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide
SMILESO=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN=Cc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C18H12Cl2F6N2O2/c19-13-5-10(16(30)14(20)7-13)8-27-28-15(29)2-1-9-3-11(17(21,22)23)6-12(4-9)18(24,25)26/h3-8,30H,1-2H2,(H,28,29)
InChIKeyCLPIOSPONJKZDY-UHFFFAOYSA-N
XLogP5.82
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.20
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide (CID 2803977) is 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide is O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NN=Cc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
The InChIKey is CLPIOSPONJKZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F6N2O2/c19-13-5-10(16(30)14(20)7-13)8-27-28-15(29)2-1-9-3-11(17(21,22)23)6-12(4-9)18(24,25)26/h3-8,30H,1-2H2,(H,28,29).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide?
3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide has a molecular weight of 473.20 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-N-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]propanamide is sourced from PubChem (CID 2803977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).