3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

C17H13F8NO — CID 24886306

IUPAC3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H13F8NO/c18-13-5-4-12(7-14(13)19)26(9-15(27)17(23,24)25)8-10-2-1-3-11(6-10)16(20,21)22/h1-7,15,27H,8-9H2
InChIKeyJLJTUMXVIIMJBX-UHFFFAOYSA-N
MW399.28 g/mol
LogP4.91
Rot. Bonds5

About 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol

3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 24886306) has the molecular formula C17H13F8NO and a molecular weight of 399.28 g/mol. Its IUPAC name is 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID24886306
Molecular FormulaC17H13F8NO
Molecular Weight399.28 g/mol
Exact Mass399.09
IUPAC Name3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1)C(F)(F)F
InChIInChI=1S/C17H13F8NO/c18-13-5-4-12(7-14(13)19)26(9-15(27)17(23,24)25)8-10-2-1-3-11(6-10)16(20,21)22/h1-7,15,27H,8-9H2
InChIKeyJLJTUMXVIIMJBX-UHFFFAOYSA-N
XLogP4.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.28
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,1,1-trifluoro-3-[3-methoxy-5-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24888195
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 23378761
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
CID 58716443
3-(N-benzyl-3-fluoroanilino)-1,1,1-trifluoropropan-2-ol
CID 10805120
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]ethoxy]anilino]propan-2-ol
CID 154454033
3-[cyclohexyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-1,1,1-trifluoropropan-2-ol
CID 10177110
1,1,1-trifluoro-3-[3-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]anilino]propan-2-ol
CID 24886546
3-[3-(3-ethylphenoxy)-N-[[3-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10210412
(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 54370963
(2R)-1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]anilino]propan-2-ol
CID 10231739
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
CID 142270073
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-(1,1,2,2-tetrafluoroethoxy)phenoxy]anilino]propan-2-ol
CID 10281937

Frequently Asked Questions

What is the IUPAC name of 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol (CID 24886306) is 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(Cc1cccc(C(F)(F)F)c1)c1ccc(F)c(F)c1)C(F)(F)F.
What is the InChIKey of 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is JLJTUMXVIIMJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F8NO/c18-13-5-4-12(7-14(13)19)26(9-15(27)17(23,24)25)8-10-2-1-3-11(6-10)16(20,21)22/h1-7,15,27H,8-9H2.
What are the key properties of 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol?
3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 399.28 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,4-difluoro-N-[[3-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 24886306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).