3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol

C21H21F6NO3 — CID 10225784

IUPAC3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(CC1CC1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C21H21F6NO3/c22-20(23,24)19(29)12-28(11-14-7-8-14)16-4-2-5-17(10-16)30-13-15-3-1-6-18(9-15)31-21(25,26)27/h1-6,9-10,14,19,29H,7-8,11-13H2
InChIKeyCXQLLCRBPAXZQY-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.30
Rot. Bonds9

About 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol

3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol (PubChem CID 10225784) has the molecular formula C21H21F6NO3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
PubChem CID10225784
Molecular FormulaC21H21F6NO3
Molecular Weight449.39 g/mol
Exact Mass449.14
IUPAC Name3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(CC1CC1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIInChI=1S/C21H21F6NO3/c22-20(23,24)19(29)12-28(11-14-7-8-14)16-4-2-5-17(10-16)30-13-15-3-1-6-18(9-15)31-21(25,26)27/h1-6,9-10,14,19,29H,7-8,11-13H2
InChIKeyCXQLLCRBPAXZQY-UHFFFAOYSA-N
XLogP5.30
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol with MolForge

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Related Compounds

3-[N-(cyclohexylmethyl)-3-[(3-fluorophenyl)methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 67077455
1,1,1-trifluoro-3-[N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
CID 10167660
1,1,1-trifluoro-3-[N-[[1-(1,1,2,2,2-pentafluoroethyl)cyclohexyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]propan-2-ol
CID 22038585
1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 89357744
1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
CID 10196416
3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol
CID 22564321
3-[N-(1-cyclohexyl-2,2,3,3,3-pentafluoropropyl)-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 87873277
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
4-[3-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]phenoxy]phenol
CID 10918359
1,1,1-trifluoro-3-[3-fluoro-N-[[4-(trifluoromethoxy)phenyl]methyl]anilino]propan-2-ol
CID 10763332
3-[3-bromo-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10863893
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
CID 54531722

Frequently Asked Questions

What is the IUPAC name of 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol (CID 10225784) is 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol is OC(CN(CC1CC1)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F.
What is the InChIKey of 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is CXQLLCRBPAXZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO3/c22-20(23,24)19(29)12-28(11-14-7-8-14)16-4-2-5-17(10-16)30-13-15-3-1-6-18(9-15)31-21(25,26)27/h1-6,9-10,14,19,29H,7-8,11-13H2.
What are the key properties of 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol?
3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 449.39 g/mol, XLogP of 5.30, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 10225784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).