(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol

C17H17F5N2O — CID 58802590

IUPAC(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESN[C@@H](c1ccc(F)cc1F)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F5N2O/c18-12-4-5-13(14(19)7-12)16(23)15(25)9-24-8-10-2-1-3-11(6-10)17(20,21)22/h1-7,15-16,24-25H,8-9,23H2/t15-,16+/m1/s1
InChIKeyBGIHMKCUHXMUCJ-CVEARBPZSA-N
MW360.33 g/mol
LogP3.13
Rot. Bonds6

About (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol

(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol (PubChem CID 58802590) has the molecular formula C17H17F5N2O and a molecular weight of 360.33 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
PubChem CID58802590
Molecular FormulaC17H17F5N2O
Molecular Weight360.33 g/mol
Exact Mass360.13
IUPAC Name(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
SMILESN[C@@H](c1ccc(F)cc1F)[C@H](O)CNCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H17F5N2O/c18-12-4-5-13(14(19)7-12)16(23)15(25)9-24-8-10-2-1-3-11(6-10)17(20,21)22/h1-7,15-16,24-25H,8-9,23H2/t15-,16+/m1/s1
InChIKeyBGIHMKCUHXMUCJ-CVEARBPZSA-N
XLogP3.13
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[[3-(trifluoromethyl)phenyl]methylamino]ethanol
CID 134033677
(2S)-1-amino-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 70832697
(2R,3S)-3-[(3,5-difluorophenyl)methyl]-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123993428
3-chloro-N-[(2S,3S)-1-(4-fluorophenyl)-3-hydroxy-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]benzamide
CID 68609723
(2R,3S)-3-benzyl-5-methyl-1-[[3-(trifluoromethyl)phenyl]methylamino]hexan-2-ol
CID 123280578
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]-5-methylhexan-2-ol
CID 171263247
2-methyl-3-[[3-(trifluoromethyl)phenyl]methylamino]propanenitrile
CID 43242659
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]pentan-2-ol;hydrochloride
CID 171263244
N-[(2-bromo-5-fluorophenyl)methyl]-1-[3-(trifluoromethyl)phenyl]methanamine
CID 29275138
(1R,2S)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171263245
(1S,2R)-1-amino-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexan-2-ol
CID 171268919
1-(4-fluoro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanol
CID 65150144

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol (CID 58802590) is (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol is N[C@@H](c1ccc(F)cc1F)[C@H](O)CNCc1cccc(C(F)(F)F)c1.
What is the InChIKey of (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
The InChIKey is BGIHMKCUHXMUCJ-CVEARBPZSA-N. The full InChI is InChI=1S/C17H17F5N2O/c18-12-4-5-13(14(19)7-12)16(23)15(25)9-24-8-10-2-1-3-11(6-10)17(20,21)22/h1-7,15-16,24-25H,8-9,23H2/t15-,16+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol?
(1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol has a molecular weight of 360.33 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,4-difluorophenyl)-3-[[3-(trifluoromethyl)phenyl]methylamino]propan-2-ol is sourced from PubChem (CID 58802590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).