4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol

C31H31FN2O — CID 59251174

IUPAC4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(O)Cc2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C31H31FN2O/c1-31(2,29(35)19-22-9-5-3-6-10-22)30(23-11-7-4-8-12-23)24-13-18-28(25(20-24)21-33)34-27-16-14-26(32)15-17-27/h3-18,20-21,29-30,33-35H,19H2,1-2H3/b33-21+
InChIKeyYBKMHEHFFLPIMA-QNKGDIEWSA-N
MW466.60 g/mol
LogP7.33
Rot. Bonds9

About 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol

4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol (PubChem CID 59251174) has the molecular formula C31H31FN2O and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol.

Molecular Properties

Compound Name4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
PubChem CID59251174
Molecular FormulaC31H31FN2O
Molecular Weight466.60 g/mol
Exact Mass466.24
IUPAC Name4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol
SMILES[H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(O)Cc2ccccc2)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C31H31FN2O/c1-31(2,29(35)19-22-9-5-3-6-10-22)30(23-11-7-4-8-12-23)24-13-18-28(25(20-24)21-33)34-27-16-14-26(32)15-17-27/h3-18,20-21,29-30,33-35H,19H2,1-2H3/b33-21+
InChIKeyYBKMHEHFFLPIMA-QNKGDIEWSA-N
XLogP7.33
TPSA56.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 57.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-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 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol?
The IUPAC name of 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol (CID 59251174) is 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol.
What is the SMILES notation for 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol?
The canonical SMILES for 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol is [H]/N=C/c1cc(C(c2ccccc2)C(C)(C)C(O)Cc2ccccc2)ccc1Nc1ccc(F)cc1.
What is the InChIKey of 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol?
The InChIKey is YBKMHEHFFLPIMA-QNKGDIEWSA-N. The full InChI is InChI=1S/C31H31FN2O/c1-31(2,29(35)19-22-9-5-3-6-10-22)30(23-11-7-4-8-12-23)24-13-18-28(25(20-24)21-33)34-27-16-14-26(32)15-17-27/h3-18,20-21,29-30,33-35H,19H2,1-2H3/b33-21+.
What are the key properties of 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol?
4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol has a molecular weight of 466.60 g/mol, XLogP of 7.33, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-3,3-dimethyl-1,4-diphenylbutan-2-ol is sourced from PubChem (CID 59251174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).