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

C26H24F7NO3 — CID 10186806

IUPAC(2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO3/c1-2-17-6-3-9-20(12-17)36-21-10-5-8-19(14-21)34(16-23(35)25(29,30)31)15-18-7-4-11-22(13-18)37-26(32,33)24(27)28/h3-14,23-24,35H,2,15-16H2,1H3/t23-/m1/s1
InChIKeyAUMYXTAXBSCUHF-HSZRJFAPSA-N
MW531.47 g/mol
LogP7.21
Rot. Bonds11

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

(2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10186806) has the molecular formula C26H24F7NO3 and a molecular weight of 531.47 g/mol. Its IUPAC name is (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10186806
Molecular FormulaC26H24F7NO3
Molecular Weight531.47 g/mol
Exact Mass531.16
IUPAC Name(2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESCCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO3/c1-2-17-6-3-9-20(12-17)36-21-10-5-8-19(14-21)34(16-23(35)25(29,30)31)15-18-7-4-11-22(13-18)37-26(32,33)24(27)28/h3-14,23-24,35H,2,15-16H2,1H3/t23-/m1/s1
InChIKeyAUMYXTAXBSCUHF-HSZRJFAPSA-N
XLogP7.21
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.47
LogP ≤ 57.21
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 (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 10186806) is (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1.
What is the InChIKey of (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is AUMYXTAXBSCUHF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24F7NO3/c1-2-17-6-3-9-20(12-17)36-21-10-5-8-19(14-21)34(16-23(35)25(29,30)31)15-18-7-4-11-22(13-18)37-26(32,33)24(27)28/h3-14,23-24,35H,2,15-16H2,1H3/t23-/m1/s1.
What are the key properties of (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
(2R)-3-[3-(3-ethylphenoxy)-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 7.21, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10186806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).