N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide

C13H17FN2O2 — CID 170688063

IUPACN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide
SMILESCC(=O)N(C)/N=C/c1cc(C(C)C)cc(F)c1O
InChIInChI=1S/C13H17FN2O2/c1-8(2)10-5-11(13(18)12(14)6-10)7-15-16(4)9(3)17/h5-8,18H,1-4H3/b15-7+
InChIKeyRTWDYQDCSCGGNE-VIZOYTHASA-N
MW252.29 g/mol
LogP2.47
Rot. Bonds3

About N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide

N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide (PubChem CID 170688063) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide.

Molecular Properties

Compound NameN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide
PubChem CID170688063
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC NameN-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide
SMILESCC(=O)N(C)/N=C/c1cc(C(C)C)cc(F)c1O
InChIInChI=1S/C13H17FN2O2/c1-8(2)10-5-11(13(18)12(14)6-10)7-15-16(4)9(3)17/h5-8,18H,1-4H3/b15-7+
InChIKeyRTWDYQDCSCGGNE-VIZOYTHASA-N
XLogP2.47
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
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 N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide?
The IUPAC name of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide (CID 170688063) is N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide.
What is the SMILES notation for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide?
The canonical SMILES for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide is CC(=O)N(C)/N=C/c1cc(C(C)C)cc(F)c1O.
What is the InChIKey of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide?
The InChIKey is RTWDYQDCSCGGNE-VIZOYTHASA-N. The full InChI is InChI=1S/C13H17FN2O2/c1-8(2)10-5-11(13(18)12(14)6-10)7-15-16(4)9(3)17/h5-8,18H,1-4H3/b15-7+.
What are the key properties of N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide?
N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide has a molecular weight of 252.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-fluoro-2-hydroxy-5-propan-2-ylphenyl)methylideneamino]-N-methylacetamide is sourced from PubChem (CID 170688063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).