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

C18H20F4N2O — CID 69361428

IUPAC(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F4N2O/c19-15-7-6-13(8-14(15)18(20,21)22)10-24-11-17(25)16(23)9-12-4-2-1-3-5-12/h1-8,16-17,24-25H,9-11,23H2/t16-,17+/m0/s1
InChIKeyYTVNSJDUBJBUPV-DLBZAZTESA-N
MW356.36 g/mol
LogP2.87
Rot. Bonds7

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

(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol (PubChem CID 69361428) has the molecular formula C18H20F4N2O and a molecular weight of 356.36 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
PubChem CID69361428
Molecular FormulaC18H20F4N2O
Molecular Weight356.36 g/mol
Exact Mass356.15
IUPAC Name(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol
SMILESN[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C18H20F4N2O/c19-15-7-6-13(8-14(15)18(20,21)22)10-24-11-17(25)16(23)9-12-4-2-1-3-5-12/h1-8,16-17,24-25H,9-11,23H2/t16-,17+/m0/s1
InChIKeyYTVNSJDUBJBUPV-DLBZAZTESA-N
XLogP2.87
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2R,3S)-3-amino-1-[(4-chlorophenyl)methylamino]-4-phenylbutan-2-ol
CID 68609022
(2R,3S)-3-amino-1-(benzylamino)-4-phenylbutan-2-ol
CID 57428240
3-ethyl-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]pentan-2-ol
CID 103851684
(2R,3S)-3-amino-1-[(3,4-dimethylphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608839
1,1,1-trifluoro-3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]propan-2-ol
CID 103851384
(2R,3S)-3-amino-1-[(3-tert-butylphenyl)methylamino]-4-phenylbutan-2-ol
CID 59569831
(2S)-3-amino-1-[(4-methylphenyl)methylamino]-4-phenylbutan-2-ol
CID 142662276
3-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-2-hydroxypropanamide
CID 106171272
(2R,3S)-3-amino-1-[(4-methoxyphenyl)methylamino]-4-phenylbutan-2-ol
CID 68608457
(2S)-3-amino-4-phenyl-1-(pyridin-3-ylmethylamino)butan-2-ol
CID 142662312
(2R,3S)-3-amino-4-phenyl-1-(2-phenylethylamino)butan-2-ol
CID 68607283
(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(2,3,4-trifluorophenyl)phenyl]methylamino]butan-2-ol
CID 142662278

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol (CID 69361428) is (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol is N[C@@H](Cc1ccccc1)[C@H](O)CNCc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol?
The InChIKey is YTVNSJDUBJBUPV-DLBZAZTESA-N. The full InChI is InChI=1S/C18H20F4N2O/c19-15-7-6-13(8-14(15)18(20,21)22)10-24-11-17(25)16(23)9-12-4-2-1-3-5-12/h1-8,16-17,24-25H,9-11,23H2/t16-,17+/m0/s1.
What are the key properties of (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol has a molecular weight of 356.36 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methylamino]-4-phenylbutan-2-ol is sourced from PubChem (CID 69361428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).