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

C18H17F6NO2 — CID 24886546

IUPAC1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESCOc1cccc(N(Cc2ccc(C(F)(F)F)cc2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C18H17F6NO2/c1-27-15-4-2-3-14(9-15)25(11-16(26)18(22,23)24)10-12-5-7-13(8-6-12)17(19,20)21/h2-9,16,26H,10-11H2,1H3
InChIKeyTWGYQAXVEDMHBB-UHFFFAOYSA-N
MW393.33 g/mol
LogP4.64
Rot. Bonds6

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

1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 24886546) has the molecular formula C18H17F6NO2 and a molecular weight of 393.33 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
PubChem CID24886546
Molecular FormulaC18H17F6NO2
Molecular Weight393.33 g/mol
Exact Mass393.12
IUPAC Name1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESCOc1cccc(N(Cc2ccc(C(F)(F)F)cc2)CC(O)C(F)(F)F)c1
InChIInChI=1S/C18H17F6NO2/c1-27-15-4-2-3-14(9-15)25(11-16(26)18(22,23)24)10-12-5-7-13(8-6-12)17(19,20)21/h2-9,16,26H,10-11H2,1H3
InChIKeyTWGYQAXVEDMHBB-UHFFFAOYSA-N
XLogP4.64
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.33
LogP ≤ 54.64
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-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (CID 24886546) is 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is COc1cccc(N(Cc2ccc(C(F)(F)F)cc2)CC(O)C(F)(F)F)c1.
What is the InChIKey of 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is TWGYQAXVEDMHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6NO2/c1-27-15-4-2-3-14(9-15)25(11-16(26)18(22,23)24)10-12-5-7-13(8-6-12)17(19,20)21/h2-9,16,26H,10-11H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 393.33 g/mol, XLogP of 4.64, 6 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-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 24886546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).