2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

C25H25ClF3NO2 — CID 44522708

IUPAC2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(OCc2ccccc2)c(Cl)c1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3NO2/c1-17(30-15-23(31)20-8-5-9-21(14-20)25(27,28)29)12-19-10-11-24(22(26)13-19)32-16-18-6-3-2-4-7-18/h2-11,13-14,17,23,30-31H,12,15-16H2,1H3
InChIKeyXLFXFVTYEMKFBE-UHFFFAOYSA-N
MW463.93 g/mol
LogP6.19
Rot. Bonds9

About 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol

2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (PubChem CID 44522708) has the molecular formula C25H25ClF3NO2 and a molecular weight of 463.93 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
PubChem CID44522708
Molecular FormulaC25H25ClF3NO2
Molecular Weight463.93 g/mol
Exact Mass463.15
IUPAC Name2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
SMILESCC(Cc1ccc(OCc2ccccc2)c(Cl)c1)NCC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C25H25ClF3NO2/c1-17(30-15-23(31)20-8-5-9-21(14-20)25(27,28)29)12-19-10-11-24(22(26)13-19)32-16-18-6-3-2-4-7-18/h2-11,13-14,17,23,30-31H,12,15-16H2,1H3
InChIKeyXLFXFVTYEMKFBE-UHFFFAOYSA-N
XLogP6.19
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.93
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol with MolForge

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Related Compounds

4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
2-[1-[4-(aminomethyl)phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70554567
2-[1-(4-aminophenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol;dihydrochloride
CID 70534879
2-[1-[4-[2-(dimethylamino)ethoxy]phenyl]propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70468055
2-[2-(4-phenylmethoxyphenyl)propylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 70555468
2-(1-methoxypropan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60897467
2-(propan-2-ylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 60903667
N-[2-[4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenoxy]ethyl]methanesulfonamide
CID 70467792
(1R)-2-[[(2R)-1-(3,4-dimethoxyphenyl)butan-2-yl]amino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 54334497
2-[1-(1H-indol-3-yl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol
CID 139750798
(1R)-1-(3-chlorophenyl)-2-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]ethanol
CID 70004370
(1R)-1-(3-chlorophenyl)-2-[[(2S)-1-(3-fluoro-4-methoxyphenyl)propan-2-yl]amino]ethanol
CID 44522746

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The IUPAC name of 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol (CID 44522708) is 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol.
What is the SMILES notation for 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The canonical SMILES for 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is CC(Cc1ccc(OCc2ccccc2)c(Cl)c1)NCC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
The InChIKey is XLFXFVTYEMKFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF3NO2/c1-17(30-15-23(31)20-8-5-9-21(14-20)25(27,28)29)12-19-10-11-24(22(26)13-19)32-16-18-6-3-2-4-7-18/h2-11,13-14,17,23,30-31H,12,15-16H2,1H3.
What are the key properties of 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol?
2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol has a molecular weight of 463.93 g/mol, XLogP of 6.19, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-phenylmethoxyphenyl)propan-2-ylamino]-1-[3-(trifluoromethyl)phenyl]ethanol is sourced from PubChem (CID 44522708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).