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'}

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Related Compounds

4-(3-amino-2,2-dimethyl-1-phenylpropyl)-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 143670957
N-[(3S)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]ethanesulfonamide
CID 143670961
1-(2,3-dihydrothiophen-5-yl)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropan-1-one
CID 89270239
N-[(3R)-3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2-dimethyl-3-phenylpropyl]-2-thiophen-2-ylacetamide
CID 59251134
3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-N-(2-hydroxycyclopentyl)-2,2-dimethyl-4-phenylbutanamide
CID 89276485
2-[[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]carbamoylamino]-2-methyl-N-phenylpropanamide
CID 59251179
N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
CID 59251112
S-[4-(4-fluoroanilino)-3-methanimidoylphenyl] benzenecarbothioate
CID 89268827
2-chloro-2-fluoro-N-[(1R,2S)-1-[4-(4-fluoroanilino)-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]acetamide
CID 89268745
4-[1-(tert-butylsulfamoylamino)-2,2,5-trimethylhexan-3-yl]-N-(4-fluorophenyl)-2-methanimidoylaniline
CID 59251078
N-(2-amino-2-oxo-1-phenylethyl)-3-(4-hydroxy-2-methanimidoylanilino)benzamide;2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide
CID 143897058
1-[(2R)-2-benzyl-4-[4-(4-fluoroanilino)-3-methanimidoylphenyl]piperazin-1-yl]ethanone
CID 166916302

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).