1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol

C25H21Cl2F4NO2 — CID 10311481

IUPAC1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C1CC1
InChIInChI=1S/C25H21Cl2F4NO2/c26-20-5-2-6-23(24(20)27)34-19-4-1-3-18(12-19)32(14-22(33)15-7-8-15)13-16-11-17(25(29,30)31)9-10-21(16)28/h1-6,9-12,15,22,33H,7-8,13-14H2
InChIKeyINWFYPWTWPPOJE-UHFFFAOYSA-N
MW514.35 g/mol
LogP7.72
Rot. Bonds8

About 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol

1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol (PubChem CID 10311481) has the molecular formula C25H21Cl2F4NO2 and a molecular weight of 514.35 g/mol. Its IUPAC name is 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol.

Molecular Properties

Compound Name1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
PubChem CID10311481
Molecular FormulaC25H21Cl2F4NO2
Molecular Weight514.35 g/mol
Exact Mass513.09
IUPAC Name1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
SMILESOC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C1CC1
InChIInChI=1S/C25H21Cl2F4NO2/c26-20-5-2-6-23(24(20)27)34-19-4-1-3-18(12-19)32(14-22(33)15-7-8-15)13-16-11-17(25(29,30)31)9-10-21(16)28/h1-6,9-12,15,22,33H,7-8,13-14H2
InChIKeyINWFYPWTWPPOJE-UHFFFAOYSA-N
XLogP7.72
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.35
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[3-[4-chloro-3-(trifluoromethyl)phenoxy]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 22038611
3-[3-(3-cyclopropylphenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10186000
1-cyclopropyl-2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethoxy)phenyl]methoxy]anilino]ethanol
CID 10196416
(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
3-[3-(2,3-dichlorophenoxy)phenyl]-1,1,1-trifluoro-2-[[2-fluoro-5-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 157156361
(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[2-(1,1,2,2,3,3,3-heptafluoropropyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 11556350
3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10281561
(2R)-3-[3-(2,3-dichlorophenoxy)-N-[[3-(1,1,2,2,2-pentafluoroethyl)phenyl]methyl]anilino]-1,1,1-trifluoropropan-2-ol
CID 10120801
2-[3-(2,3-dichlorophenoxy)-N-[[2-(trifluoromethylsulfanyl)phenyl]methyl]anilino]-1-[2-(trifluoromethyl)phenyl]ethanol
CID 22564311
1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
CID 22564240
(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-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-methylanilino]propan-2-ol
CID 58716443

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol?
The IUPAC name of 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol (CID 10311481) is 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol.
What is the SMILES notation for 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol?
The canonical SMILES for 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol is OC(CN(Cc1cc(C(F)(F)F)ccc1F)c1cccc(Oc2cccc(Cl)c2Cl)c1)C1CC1.
What is the InChIKey of 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol?
The InChIKey is INWFYPWTWPPOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F4NO2/c26-20-5-2-6-23(24(20)27)34-19-4-1-3-18(12-19)32(14-22(33)15-7-8-15)13-16-11-17(25(29,30)31)9-10-21(16)28/h1-6,9-12,15,22,33H,7-8,13-14H2.
What are the key properties of 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol?
1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol has a molecular weight of 514.35 g/mol, XLogP of 7.72, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol is sourced from PubChem (CID 10311481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).