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

C25H22F7NO3 — CID 10164805

IUPAC1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C25H22F7NO3/c1-16-5-2-8-19(11-16)35-20-9-4-7-18(13-20)33(15-22(34)24(28,29)30)14-17-6-3-10-21(12-17)36-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3
InChIKeyCLPUWZXVKKDOLP-UHFFFAOYSA-N
MW517.44 g/mol
LogP6.95
Rot. Bonds10

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

1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10164805) has the molecular formula C25H22F7NO3 and a molecular weight of 517.44 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
PubChem CID10164805
Molecular FormulaC25H22F7NO3
Molecular Weight517.44 g/mol
Exact Mass517.15
IUPAC Name1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C25H22F7NO3/c1-16-5-2-8-19(11-16)35-20-9-4-7-18(13-20)33(15-22(34)24(28,29)30)14-17-6-3-10-21(12-17)36-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3
InChIKeyCLPUWZXVKKDOLP-UHFFFAOYSA-N
XLogP6.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.44
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol (CID 10164805) is 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-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-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is CLPUWZXVKKDOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F7NO3/c1-16-5-2-8-19(11-16)35-20-9-4-7-18(13-20)33(15-22(34)24(28,29)30)14-17-6-3-10-21(12-17)36-25(31,32)23(26)27/h2-13,22-23,34H,14-15H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 517.44 g/mol, XLogP of 6.95, 10 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-(3-methylphenoxy)-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10164805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).