1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol

C27H24F7NO3 — CID 10196416

IUPAC1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
SMILESOC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C27H24F7NO3/c28-24-12-20(26(29,30)31)10-9-19(24)14-35(15-25(36)18-7-8-18)21-4-2-5-22(13-21)37-16-17-3-1-6-23(11-17)38-27(32,33)34/h1-6,9-13,18,25,36H,7-8,14-16H2
InChIKeyMCBJDWNKYYXSEA-UHFFFAOYSA-N
MW543.48 g/mol
LogP7.10
Rot. Bonds10

About 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol

1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol (PubChem CID 10196416) has the molecular formula C27H24F7NO3 and a molecular weight of 543.48 g/mol. Its IUPAC name is 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
PubChem CID10196416
Molecular FormulaC27H24F7NO3
Molecular Weight543.48 g/mol
Exact Mass543.16
IUPAC Name1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
SMILESOC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CC1
InChIInChI=1S/C27H24F7NO3/c28-24-12-20(26(29,30)31)10-9-19(24)14-35(15-25(36)18-7-8-18)21-4-2-5-22(13-21)37-16-17-3-1-6-23(11-17)38-27(32,33)34/h1-6,9-13,18,25,36H,7-8,14-16H2
InChIKeyMCBJDWNKYYXSEA-UHFFFAOYSA-N
XLogP7.10
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.48
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
CID 54531722
2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol
CID 87973884
1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
CID 22564240
3-[N-(cyclopropylmethyl)-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]-1,1,1-trifluoropropan-2-ol
CID 10225784
1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
CID 10311481
1-cyclopropyl-2-[3-[3-(trifluoromethoxy)phenoxy]-N-[[3-(trifluoromethylsulfanyl)phenyl]methyl]anilino]ethanol
CID 10280581
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
3-methyl-1-[N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]butan-2-ol
CID 22564321
(2R)-3-[3-(3-tert-butylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 54370963
(2R)-3-[3-(3,5-dimethylphenoxy)-N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10458682
1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
CID 22564252
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

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol (CID 10196416) is 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol is OC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(OCc2cccc(OC(F)(F)F)c2)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?
The InChIKey is MCBJDWNKYYXSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F7NO3/c28-24-12-20(26(29,30)31)10-9-19(24)14-35(15-25(36)18-7-8-18)21-4-2-5-22(13-21)37-16-17-3-1-6-23(11-17)38-27(32,33)34/h1-6,9-13,18,25,36H,7-8,14-16H2.
What are the key properties of 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol?
1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol has a molecular weight of 543.48 g/mol, XLogP of 7.10, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol is sourced from PubChem (CID 10196416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).