2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol

C13H17F2NO — CID 57446954

IUPAC2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)/N=C/c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO/c1-9(2)5-12(8-17)16-7-10-3-4-11(14)6-13(10)15/h3-4,6-7,9,12,17H,5,8H2,1-2H3/b16-7+
InChIKeyVKGIHCRNRLQBKG-FRKPEAEDSA-N
MW241.28 g/mol
LogP2.79
Rot. Bonds5

About 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol

2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol (PubChem CID 57446954) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol
PubChem CID57446954
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)/N=C/c1ccc(F)cc1F
InChIInChI=1S/C13H17F2NO/c1-9(2)5-12(8-17)16-7-10-3-4-11(14)6-13(10)15/h3-4,6-7,9,12,17H,5,8H2,1-2H3/b16-7+
InChIKeyVKGIHCRNRLQBKG-FRKPEAEDSA-N
XLogP2.79
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol?
The IUPAC name of 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol (CID 57446954) is 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol is CC(C)CC(CO)/N=C/c1ccc(F)cc1F.
What is the InChIKey of 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol?
The InChIKey is VKGIHCRNRLQBKG-FRKPEAEDSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-9(2)5-12(8-17)16-7-10-3-4-11(14)6-13(10)15/h3-4,6-7,9,12,17H,5,8H2,1-2H3/b16-7+.
What are the key properties of 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol?
2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol has a molecular weight of 241.28 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluorophenyl)methylideneamino]-4-methylpentan-1-ol is sourced from PubChem (CID 57446954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).