1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol

C26H24F7NO2 — CID 10118586

IUPAC1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(Cc3cc(C(F)(F)F)ccc3F)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO2/c1-16(2)17-5-3-7-21(12-17)36-22-8-4-6-20(13-22)34(15-24(35)26(31,32)33)14-18-11-19(25(28,29)30)9-10-23(18)27/h3-13,16,24,35H,14-15H2,1-2H3
InChIKeyHCTABIYZUVSVJW-UHFFFAOYSA-N
MW515.47 g/mol
LogP7.69
Rot. Bonds8

About 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol (PubChem CID 10118586) has the molecular formula C26H24F7NO2 and a molecular weight of 515.47 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol
PubChem CID10118586
Molecular FormulaC26H24F7NO2
Molecular Weight515.47 g/mol
Exact Mass515.17
IUPAC Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol
SMILESCC(C)c1cccc(Oc2cccc(N(Cc3cc(C(F)(F)F)ccc3F)CC(O)C(F)(F)F)c2)c1
InChIInChI=1S/C26H24F7NO2/c1-16(2)17-5-3-7-21(12-17)36-22-8-4-6-20(13-22)34(15-24(35)26(31,32)33)14-18-11-19(25(28,29)30)9-10-23(18)27/h3-13,16,24,35H,14-15H2,1-2H3
InChIKeyHCTABIYZUVSVJW-UHFFFAOYSA-N
XLogP7.69
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.47
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol (CID 10118586) is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol is CC(C)c1cccc(Oc2cccc(N(Cc3cc(C(F)(F)F)ccc3F)CC(O)C(F)(F)F)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol?
The InChIKey is HCTABIYZUVSVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7NO2/c1-16(2)17-5-3-7-21(12-17)36-22-8-4-6-20(13-22)34(15-24(35)26(31,32)33)14-18-11-19(25(28,29)30)9-10-23(18)27/h3-13,16,24,35H,14-15H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol has a molecular weight of 515.47 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]propan-2-ol is sourced from PubChem (CID 10118586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).