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

C21H21F8NO3 — CID 174996745

IUPAC(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
SMILESO[C@@H](CCN(C(F)F)C(F)(F)F)COc1ccccc1CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F8NO3/c22-19(23)30(20(24,25)26)11-10-16(31)13-32-18-7-2-1-5-15(18)9-8-14-4-3-6-17(12-14)33-21(27,28)29/h1-7,12,16,19,31H,8-11,13H2/t16-/m0/s1
InChIKeyIMKFJABFQQDAFQ-INIZCTEOSA-N
MW487.39 g/mol
LogP5.54
Rot. Bonds11

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

(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol (PubChem CID 174996745) has the molecular formula C21H21F8NO3 and a molecular weight of 487.39 g/mol. Its IUPAC name is (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
PubChem CID174996745
Molecular FormulaC21H21F8NO3
Molecular Weight487.39 g/mol
Exact Mass487.14
IUPAC Name(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
SMILESO[C@@H](CCN(C(F)F)C(F)(F)F)COc1ccccc1CCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C21H21F8NO3/c22-19(23)30(20(24,25)26)11-10-16(31)13-32-18-7-2-1-5-15(18)9-8-14-4-3-6-17(12-14)33-21(27,28)29/h1-7,12,16,19,31H,8-11,13H2/t16-/m0/s1
InChIKeyIMKFJABFQQDAFQ-INIZCTEOSA-N
XLogP5.54
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.39
LogP ≤ 55.54
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

(2S)-4-[methyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 174994502
1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol
CID 135373025
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
(3R)-N-(difluoromethyl)-N-methyl-3-(trifluoromethoxy)-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-1-amine
CID 135372784
(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
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
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
1-(fluoromethoxy)-N-methyl-4-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]-N-(trifluoromethyl)butan-1-amine
CID 175806128
(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-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The IUPAC name of (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol (CID 174996745) is (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol.
What is the SMILES notation for (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The canonical SMILES for (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol is O[C@@H](CCN(C(F)F)C(F)(F)F)COc1ccccc1CCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
The InChIKey is IMKFJABFQQDAFQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F8NO3/c22-19(23)30(20(24,25)26)11-10-16(31)13-32-18-7-2-1-5-15(18)9-8-14-4-3-6-17(12-14)33-21(27,28)29/h1-7,12,16,19,31H,8-11,13H2/t16-/m0/s1.
What are the key properties of (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol?
(2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol has a molecular weight of 487.39 g/mol, XLogP of 5.54, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[difluoromethyl(trifluoromethyl)amino]-1-[2-[2-[3-(trifluoromethoxy)phenyl]ethyl]phenoxy]butan-2-ol is sourced from PubChem (CID 174996745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).