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

C25H22F7NO3 — CID 10864218

IUPAC1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C25H22F7NO3/c26-23(27)25(31,32)36-21-11-4-8-18(12-21)14-33(15-22(34)24(28,29)30)19-9-5-10-20(13-19)35-16-17-6-2-1-3-7-17/h1-13,22-23,34H,14-16H2
InChIKeyPBSGWFPEZKVLMD-UHFFFAOYSA-N
MW517.44 g/mol
LogP6.43
Rot. Bonds11

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

1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10864218) has the molecular formula C25H22F7NO3 and a molecular weight of 517.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
PubChem CID10864218
Molecular FormulaC25H22F7NO3
Molecular Weight517.44 g/mol
Exact Mass517.15
IUPAC Name1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F
InChIInChI=1S/C25H22F7NO3/c26-23(27)25(31,32)36-21-11-4-8-18(12-21)14-33(15-22(34)24(28,29)30)19-9-5-10-20(13-19)35-16-17-6-2-1-3-7-17/h1-13,22-23,34H,14-16H2
InChIKeyPBSGWFPEZKVLMD-UHFFFAOYSA-N
XLogP6.43
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 56.43
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 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 10864218) is 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(OCc2ccccc2)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is PBSGWFPEZKVLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7NO3/c26-23(27)25(31,32)36-21-11-4-8-18(12-21)14-33(15-22(34)24(28,29)30)19-9-5-10-20(13-19)35-16-17-6-2-1-3-7-17/h1-13,22-23,34H,14-16H2.
What are the key properties of 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 517.44 g/mol, XLogP of 6.43, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-phenylmethoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10864218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).