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

C30H21F10NO3 — CID 87973884

IUPAC2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H21F10NO3/c31-26-13-21(29(35,36)37)12-9-19(26)16-41(17-27(42)18-7-10-20(11-8-18)28(32,33)34)22-3-1-4-23(14-22)43-24-5-2-6-25(15-24)44-30(38,39)40/h1-15,27,42H,16-17H2
InChIKeyNLCQSXXPMHCPKL-UHFFFAOYSA-N
MW633.48 g/mol
LogP9.29
Rot. Bonds9

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

2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol (PubChem CID 87973884) has the molecular formula C30H21F10NO3 and a molecular weight of 633.48 g/mol. Its IUPAC name is 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol
PubChem CID87973884
Molecular FormulaC30H21F10NO3
Molecular Weight633.48 g/mol
Exact Mass633.14
IUPAC Name2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol
SMILESOC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C30H21F10NO3/c31-26-13-21(29(35,36)37)12-9-19(26)16-41(17-27(42)18-7-10-20(11-8-18)28(32,33)34)22-3-1-4-23(14-22)43-24-5-2-6-25(15-24)44-30(38,39)40/h1-15,27,42H,16-17H2
InChIKeyNLCQSXXPMHCPKL-UHFFFAOYSA-N
XLogP9.29
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.48
LogP ≤ 59.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

1-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-(3-propan-2-ylphenoxy)anilino]-3-methylbutan-2-ol
CID 22564252
(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-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-[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
(2R)-1,1,1-trifluoro-3-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethylsulfanyl)phenyl]methoxy]anilino]propan-2-ol
CID 54531722
1-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methoxy]anilino]-3-methylbutan-2-ol
CID 22564240
1-cyclopropyl-2-[3-(2,3-dichlorophenoxy)-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]anilino]ethanol
CID 10311481
1,1,1-trifluoro-3-[N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-[3-(trifluoromethylsulfanyl)phenoxy]anilino]propan-2-ol
CID 142270073
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092

Frequently Asked Questions

What is the IUPAC name of 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol (CID 87973884) is 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol is OC(CN(Cc1ccc(C(F)(F)F)cc1F)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol?
The InChIKey is NLCQSXXPMHCPKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21F10NO3/c31-26-13-21(29(35,36)37)12-9-19(26)16-41(17-27(42)18-7-10-20(11-8-18)28(32,33)34)22-3-1-4-23(14-22)43-24-5-2-6-25(15-24)44-30(38,39)40/h1-15,27,42H,16-17H2.
What are the key properties of 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol?
2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol has a molecular weight of 633.48 g/mol, XLogP of 9.29, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-3-[3-(trifluoromethoxy)phenoxy]anilino]-1-[4-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 87973884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).