[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium

C19H26F2NOTl — CID 145027737

IUPAC[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium
SMILESNc1ccc(OCC2CCC(C3CCC([Tl])CC3)CC2)c(F)c1F
InChIInChI=1S/C19H26F2NO.Tl/c20-18-16(22)10-11-17(19(18)21)23-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1,10-11,13-15H,2-9,12,22H2;
InChIKeyUYPKNELYHDCDSM-UHFFFAOYSA-N
MW526.80 g/mol
LogP4.88
Rot. Bonds4

About [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium

[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium (PubChem CID 145027737) has the molecular formula C19H26F2NOTl and a molecular weight of 526.80 g/mol. Its IUPAC name is [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium.

Molecular Properties

Compound Name[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium
PubChem CID145027737
Molecular FormulaC19H26F2NOTl
Molecular Weight526.80 g/mol
Exact Mass527.17
IUPAC Name[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium
SMILESNc1ccc(OCC2CCC(C3CCC([Tl])CC3)CC2)c(F)c1F
InChIInChI=1S/C19H26F2NO.Tl/c20-18-16(22)10-11-17(19(18)21)23-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1,10-11,13-15H,2-9,12,22H2;
InChIKeyUYPKNELYHDCDSM-UHFFFAOYSA-N
XLogP4.88
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.80
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium with MolForge

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

Launch Full Analysis

Related Compounds

2,3-difluoro-4-[[4-[4-[(E)-3-iminoprop-1-enyl]cyclohexyl]cyclohexyl]methoxy]aniline
CID 145295184
1-(cyclopropylmethoxy)-2,3-difluoro-4-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]benzene
CID 162428612
2,3-difluoro-1-[[4-(4-methylcyclohexyl)cyclohexyl]methoxy]-4-[(4-methylcyclohexyl)methoxy]benzene;molecular hydrogen
CID 160962445
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-propoxybenzene
CID 19792980
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67954958
1-ethoxy-2,3-difluoro-4-[[4-[4-[(E)-2-(4-methylcyclohexyl)ethenyl]cyclohexyl]cyclohexyl]methoxy]benzene
CID 139334314
1-[[4-(4-ethylcyclohexyl)cyclohexyl]methoxy]-2,3-difluoro-4-[(E)-prop-1-enoxy]benzene
CID 90161576
2-[4-[[4-(4-ethoxy-2,3-difluorophenyl)-2,3-difluorophenoxy]methyl]cyclohexyl]-6-ethyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967587
2,3-difluoro-1-methoxy-4-[[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]benzene
CID 19792983
1-(cyclobutylmethoxy)-4-cyclopropyloxy-2,3-difluorobenzene
CID 153282322
2-[4-[(4-ethoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-prop-1-enylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 77440399
2-[4-[(4-butoxy-2,3-difluorophenoxy)methyl]cyclohexyl]-6-(4-propylcyclohexyl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
CID 67967423

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium?
The IUPAC name of [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium (CID 145027737) is [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium.
What is the SMILES notation for [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium?
The canonical SMILES for [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium is Nc1ccc(OCC2CCC(C3CCC([Tl])CC3)CC2)c(F)c1F.
What is the InChIKey of [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium?
The InChIKey is UYPKNELYHDCDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2NO.Tl/c20-18-16(22)10-11-17(19(18)21)23-12-13-6-8-15(9-7-13)14-4-2-1-3-5-14;/h1,10-11,13-15H,2-9,12,22H2;.
What are the key properties of [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium?
[4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium has a molecular weight of 526.80 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(4-amino-2,3-difluorophenoxy)methyl]cyclohexyl]cyclohexyl]thallium is sourced from PubChem (CID 145027737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).