(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol

C21H23F6NO3 — CID 174994502

IUPAC(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
SMILESCN(CC[C@H](O)COc1ccccc1CCc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C21H23F6NO3/c1-28(20(22,23)24)12-11-17(29)14-30-19-8-3-2-6-16(19)10-9-15-5-4-7-18(13-15)31-21(25,26)27/h2-8,13,17,29H,9-12,14H2,1H3/t17-/m0/s1
InChIKeyYWFIVIZBKIAGDC-KRWDZBQOSA-N
MW451.41 g/mol
LogP4.95
Rot. Bonds10

About (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol

(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol (PubChem CID 174994502) has the molecular formula C21H23F6NO3 and a molecular weight of 451.41 g/mol. Its IUPAC name is (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
PubChem CID174994502
Molecular FormulaC21H23F6NO3
Molecular Weight451.41 g/mol
Exact Mass451.16
IUPAC Name(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
SMILESCN(CC[C@H](O)COc1ccccc1CCc1cccc(OC(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C21H23F6NO3/c1-28(20(22,23)24)12-11-17(29)14-30-19-8-3-2-6-16(19)10-9-15-5-4-7-18(13-15)31-21(25,26)27/h2-8,13,17,29H,9-12,14H2,1H3/t17-/m0/s1
InChIKeyYWFIVIZBKIAGDC-KRWDZBQOSA-N
XLogP4.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.41
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(3R)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 135372992
N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 146438833
(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174996745
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
N,N-dimethyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 146438832
(2R)-4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 146423848
(3R)-N-(difluoromethyl)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 135372784
1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 175806128
1-[2-[2-[3-(difluoromethoxy)phenyl]ethyl]phenoxy]-4-(dimethylamino)butan-2-ol;N-(difluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;4-(dimethylamino)-1-[2-[2-[3-(fluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;4-(dimethylamino)-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol;N-(fluoromethyl)-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine;3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 159109314
1-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 175806112
(4R)-4-methoxy-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N,N-bis(trifluoromethyl)butan-1-amine
CID 135372687
(2S)-3-[2-[2-(3-methoxyphenyl)ethyl]phenoxy]propane-1,2-diol
CID 134296045

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The IUPAC name of (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol (CID 174994502) is (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol.
What is the SMILES notation for (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The canonical SMILES for (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol is CN(CC[C@H](O)COc1ccccc1CCc1cccc(OC(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The InChIKey is YWFIVIZBKIAGDC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23F6NO3/c1-28(20(22,23)24)12-11-17(29)14-30-19-8-3-2-6-16(19)10-9-15-5-4-7-18(13-15)31-21(25,26)27/h2-8,13,17,29H,9-12,14H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol has a molecular weight of 451.41 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol is sourced from PubChem (CID 174994502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).