1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol

C20H21F6NO2 — CID 23383261

IUPAC1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
SMILESCc1cccc(CN(CCC(O)C(F)(F)F)Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C20H21F6NO2/c1-14-4-2-5-15(10-14)12-27(9-8-18(28)19(21,22)23)13-16-6-3-7-17(11-16)29-20(24,25)26/h2-7,10-11,18,28H,8-9,12-13H2,1H3
InChIKeyZKYNXUBIWLGDJZ-UHFFFAOYSA-N
MW421.38 g/mol
LogP5.21
Rot. Bonds8

About 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol

1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol (PubChem CID 23383261) has the molecular formula C20H21F6NO2 and a molecular weight of 421.38 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
PubChem CID23383261
Molecular FormulaC20H21F6NO2
Molecular Weight421.38 g/mol
Exact Mass421.15
IUPAC Name1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol
SMILESCc1cccc(CN(CCC(O)C(F)(F)F)Cc2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C20H21F6NO2/c1-14-4-2-5-15(10-14)12-27(9-8-18(28)19(21,22)23)13-16-6-3-7-17(11-16)29-20(24,25)26/h2-7,10-11,18,28H,8-9,12-13H2,1H3
InChIKeyZKYNXUBIWLGDJZ-UHFFFAOYSA-N
XLogP5.21
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.38
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol with MolForge

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Related Compounds

ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
(2R)-1,1,1-trifluoro-3-(3-methyl-N-[3-(trifluoromethoxy)phenoxy]anilino)propan-2-ol
CID 58716455
1,1,1-trifluoro-3-[3-[(3-methylphenyl)methoxy]-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
CID 89357744
ethane;1-[3-(trifluoromethoxy)phenyl]pentan-2-ol
CID 143267662
(2S)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]butan-2-ol
CID 93163155
(2R)-2-amino-N-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119345497
(2R)-1-[3-methylbutyl-[(3-methylphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93163124
1-[3-(trifluoromethoxy)phenyl]hexan-3-ol
CID 64513226
1-(trifluoromethoxy)-3-[[3-(trifluoromethoxy)phenyl]methyl]benzene
CID 87763466
hexane;1-methyl-3-(trifluoromethoxy)benzene
CID 143689144
1-[2-hydroxypropyl-[(3-methylphenyl)methyl]amino]propan-2-ol
CID 4662474
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

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol (CID 23383261) is 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol is Cc1cccc(CN(CCC(O)C(F)(F)F)Cc2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
The InChIKey is ZKYNXUBIWLGDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6NO2/c1-14-4-2-5-15(10-14)12-27(9-8-18(28)19(21,22)23)13-16-6-3-7-17(11-16)29-20(24,25)26/h2-7,10-11,18,28H,8-9,12-13H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol?
1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol has a molecular weight of 421.38 g/mol, XLogP of 5.21, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-[(3-methylphenyl)methyl-[[3-(trifluoromethoxy)phenyl]methyl]amino]butan-2-ol is sourced from PubChem (CID 23383261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).