3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C26H24F7NO3 — CID 10119293

IUPAC3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO3/c1-16-9-17(2)11-22(10-16)36-20-7-4-6-19(13-20)34(15-23(35)25(29,30)31)14-18-5-3-8-21(12-18)37-26(32,33)24(27)28/h3-13,23-24,35H,14-15H2,1-2H3
InChIKeyRJFQDJXPOVZIQX-UHFFFAOYSA-N
MW531.47 g/mol
LogP7.26
Rot. Bonds10

About 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10119293) has the molecular formula C26H24F7NO3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10119293
Molecular FormulaC26H24F7NO3
Molecular Weight531.47 g/mol
Exact Mass531.16
IUPAC Name3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO3/c1-16-9-17(2)11-22(10-16)36-20-7-4-6-19(13-20)34(15-23(35)25(29,30)31)14-18-5-3-8-21(12-18)37-26(32,33)24(27)28/h3-13,23-24,35H,14-15H2,1-2H3
InChIKeyRJFQDJXPOVZIQX-UHFFFAOYSA-N
XLogP7.26
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10119293) is 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is Cc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1.
What is the InChIKey of 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is RJFQDJXPOVZIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO3/c1-16-9-17(2)11-22(10-16)36-20-7-4-6-19(13-20)34(15-23(35)25(29,30)31)14-18-5-3-8-21(12-18)37-26(32,33)24(27)28/h3-13,23-24,35H,14-15H2,1-2H3.
What are the key properties of 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 531.47 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dimethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10119293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).