(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

C27H26F7NO3 — CID 10187358

IUPAC(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H26F7NO3/c1-17(2)19-7-4-9-21(13-19)37-22-10-5-8-20(14-22)35(16-24(36)26(30,31)32)15-18-6-3-11-23(12-18)38-27(33,34)25(28)29/h3-14,17,24-25,36H,15-16H2,1-2H3/t24-/m1/s1
InChIKeyFAENVHGTAJQMHB-XMMPIXPASA-N
MW545.50 g/mol
LogP7.77
Rot. Bonds11

About (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol

(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10187358) has the molecular formula C27H26F7NO3 and a molecular weight of 545.50 g/mol. Its IUPAC name is (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
PubChem CID10187358
Molecular FormulaC27H26F7NO3
Molecular Weight545.50 g/mol
Exact Mass545.18
IUPAC Name(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)c1
InChIInChI=1S/C27H26F7NO3/c1-17(2)19-7-4-9-21(13-19)37-22-10-5-8-20(14-22)35(16-24(36)26(30,31)32)15-18-6-3-11-23(12-18)38-27(33,34)25(28)29/h3-14,17,24-25,36H,15-16H2,1-2H3/t24-/m1/s1
InChIKeyFAENVHGTAJQMHB-XMMPIXPASA-N
XLogP7.77
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.50
LogP ≤ 57.77
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)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 10187358) is (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is CC(C)c1cccc(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)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is FAENVHGTAJQMHB-XMMPIXPASA-N. The full InChI is InChI=1S/C27H26F7NO3/c1-17(2)19-7-4-9-21(13-19)37-22-10-5-8-20(14-22)35(16-24(36)26(30,31)32)15-18-6-3-11-23(12-18)38-27(33,34)25(28)29/h3-14,17,24-25,36H,15-16H2,1-2H3/t24-/m1/s1.
What are the key properties of (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
(2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 545.50 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1,1,1-trifluoro-3-[3-(3-propan-2-ylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10187358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).