1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol

C23H19F6NO3 — CID 10790582

IUPAC1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H19F6NO3/c24-22(25,26)21(31)15-30(14-16-5-4-8-20(13-16)33-23(27,28)29)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h1-13,21,31H,14-15H2
InChIKeyRSMDAIDLRPIOSW-UHFFFAOYSA-N
MW471.40 g/mol
LogP6.31
Rot. Bonds8

About 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol

1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol (PubChem CID 10790582) has the molecular formula C23H19F6NO3 and a molecular weight of 471.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
PubChem CID10790582
Molecular FormulaC23H19F6NO3
Molecular Weight471.40 g/mol
Exact Mass471.13
IUPAC Name1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C23H19F6NO3/c24-22(25,26)21(31)15-30(14-16-5-4-8-20(13-16)33-23(27,28)29)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h1-13,21,31H,14-15H2
InChIKeyRSMDAIDLRPIOSW-UHFFFAOYSA-N
XLogP6.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.40
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol (CID 10790582) is 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(OC(F)(F)F)c1)c1ccc(Oc2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is RSMDAIDLRPIOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F6NO3/c24-22(25,26)21(31)15-30(14-16-5-4-8-20(13-16)33-23(27,28)29)17-9-11-19(12-10-17)32-18-6-2-1-3-7-18/h1-13,21,31H,14-15H2.
What are the key properties of 1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 471.40 g/mol, XLogP of 6.31, 8 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-[4-phenoxy-N-[[3-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 10790582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).