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

C18H14F9NO — CID 21301191

IUPAC1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H14F9NO/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24/h1-8,15,29H,9-10H2
InChIKeyMWUFPTXKMXBXKB-UHFFFAOYSA-N
MW431.30 g/mol
LogP5.65
Rot. Bonds5

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

1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (PubChem CID 21301191) has the molecular formula C18H14F9NO and a molecular weight of 431.30 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
PubChem CID21301191
Molecular FormulaC18H14F9NO
Molecular Weight431.30 g/mol
Exact Mass431.09
IUPAC Name1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C18H14F9NO/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24/h1-8,15,29H,9-10H2
InChIKeyMWUFPTXKMXBXKB-UHFFFAOYSA-N
XLogP5.65
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.30
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol (CID 21301191) is 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is OC(CN(Cc1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
The InChIKey is MWUFPTXKMXBXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F9NO/c19-16(20,21)12-4-1-3-11(7-12)9-28(10-15(29)18(25,26)27)14-6-2-5-13(8-14)17(22,23)24/h1-8,15,29H,9-10H2.
What are the key properties of 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol?
1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol has a molecular weight of 431.30 g/mol, XLogP of 5.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol is sourced from PubChem (CID 21301191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).