1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

C27H24F7NO2 — CID 10186606

IUPAC1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIInChI=1S/C27H24F7NO2/c28-24-11-9-20(26(29,30)31)12-19(24)15-35(16-25(36)27(32,33)34)21-6-3-7-22(14-21)37-23-10-8-17-4-1-2-5-18(17)13-23/h3,6-14,25,36H,1-2,4-5,15-16H2
InChIKeyHXGBMBRGLFKZLL-UHFFFAOYSA-N
MW527.48 g/mol
LogP7.45
Rot. Bonds7

About 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol

1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (PubChem CID 10186606) has the molecular formula C27H24F7NO2 and a molecular weight of 527.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
PubChem CID10186606
Molecular FormulaC27H24F7NO2
Molecular Weight527.48 g/mol
Exact Mass527.17
IUPAC Name1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIInChI=1S/C27H24F7NO2/c28-24-11-9-20(26(29,30)31)12-19(24)15-35(16-25(36)27(32,33)34)21-6-3-7-22(14-21)37-23-10-8-17-4-1-2-5-18(17)13-23/h3,6-14,25,36H,1-2,4-5,15-16H2
InChIKeyHXGBMBRGLFKZLL-UHFFFAOYSA-N
XLogP7.45
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.48
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol with MolForge

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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-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol (CID 10186606) is 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is OC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
The InChIKey is HXGBMBRGLFKZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO2/c28-24-11-9-20(26(29,30)31)12-19(24)15-35(16-25(36)27(32,33)34)21-6-3-7-22(14-21)37-23-10-8-17-4-1-2-5-18(17)13-23/h3,6-14,25,36H,1-2,4-5,15-16H2.
What are the key properties of 1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol?
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol has a molecular weight of 527.48 g/mol, XLogP of 7.45, 7 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-(5,6,7,8-tetrahydronaphthalen-2-yloxy)anilino]propan-2-ol is sourced from PubChem (CID 10186606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).