acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium

C11H12ClFNO2Tl — CID 143317359

IUPACacetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium
SMILESCC#N.F[C@@H](CO[Tl])COc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClFO2.C2H3N.Tl/c10-7-1-3-9(4-2-7)13-6-8(11)5-12;1-2-3;/h1-4,8H,5-6H2;1H3;/q-1;;+1/t8-;;/m0../s1
InChIKeyAYLHBRQHBBTJMR-JZGIKJSDSA-N
MW449.06 g/mol
LogP2.69
Rot. Bonds5

About acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium

acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium (PubChem CID 143317359) has the molecular formula C11H12ClFNO2Tl and a molecular weight of 449.06 g/mol. Its IUPAC name is acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium.

Molecular Properties

Compound Nameacetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium
PubChem CID143317359
Molecular FormulaC11H12ClFNO2Tl
Molecular Weight449.06 g/mol
Exact Mass449.03
IUPAC Nameacetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium
SMILESCC#N.F[C@@H](CO[Tl])COc1ccc(Cl)cc1
InChIInChI=1S/C9H9ClFO2.C2H3N.Tl/c10-7-1-3-9(4-2-7)13-6-8(11)5-12;1-2-3;/h1-4,8H,5-6H2;1H3;/q-1;;+1/t8-;;/m0../s1
InChIKeyAYLHBRQHBBTJMR-JZGIKJSDSA-N
XLogP2.69
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.06
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-3-(4-chlorophenoxy)propanenitrile
CID 55270020
3-amino-4-(4-chlorophenoxy)butanenitrile
CID 82126783
1-chloro-4-(2,2-dichloroethoxy)benzene
CID 143327001
4-[(2S)-2-fluorohexoxy]benzonitrile
CID 139777723
1-(4-chlorophenoxy)hept-5-yn-2-ylhydrazine
CID 105334964
1-but-2-ynoxy-4-chlorobenzene
CID 64765646
2-[2-(4-chlorophenoxy)-1-methoxyethylidene]propanedinitrile
CID 22308723
2-amino-2-[(4-chlorophenoxy)methyl]butanenitrile
CID 59710658
(2S)-3-(4-chlorophenoxy)-2-methylpropanoic acid
CID 10353214
2-(4-chlorophenoxy)-1-(2,6-difluoro-3-methylphenyl)ethanol
CID 105121637
2-[4-(2,2-difluoroethoxy)phenyl]propanenitrile
CID 84781478
3-(4-chlorophenoxy)-1-N,1-N-dimethylpropane-1,2-diamine
CID 116820989

Frequently Asked Questions

What is the IUPAC name of acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium?
The IUPAC name of acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium (CID 143317359) is acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium.
What is the SMILES notation for acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium?
The canonical SMILES for acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium is CC#N.F[C@@H](CO[Tl])COc1ccc(Cl)cc1.
What is the InChIKey of acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium?
The InChIKey is AYLHBRQHBBTJMR-JZGIKJSDSA-N. The full InChI is InChI=1S/C9H9ClFO2.C2H3N.Tl/c10-7-1-3-9(4-2-7)13-6-8(11)5-12;1-2-3;/h1-4,8H,5-6H2;1H3;/q-1;;+1/t8-;;/m0../s1.
What are the key properties of acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium?
acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium has a molecular weight of 449.06 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;[(2R)-3-(4-chlorophenoxy)-2-fluoropropoxy]thallium is sourced from PubChem (CID 143317359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).