(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol

C13H17F4NO3 — CID 136585322

IUPAC(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOc1cc(F)c(C(NC[C@H](C)O)C(F)(F)F)cc1OC
InChIInChI=1S/C13H17F4NO3/c1-7(19)6-18-12(13(15,16)17)8-4-10(20-2)11(21-3)5-9(8)14/h4-5,7,12,18-19H,6H2,1-3H3/t7-,12?/m0/s1
InChIKeyPIWXACCYPSJYRQ-KAJCPDDVSA-N
MW311.28 g/mol
LogP2.42
Rot. Bonds6

About (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol

(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol (PubChem CID 136585322) has the molecular formula C13H17F4NO3 and a molecular weight of 311.28 g/mol. Its IUPAC name is (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol
PubChem CID136585322
Molecular FormulaC13H17F4NO3
Molecular Weight311.28 g/mol
Exact Mass311.11
IUPAC Name(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol
SMILESCOc1cc(F)c(C(NC[C@H](C)O)C(F)(F)F)cc1OC
InChIInChI=1S/C13H17F4NO3/c1-7(19)6-18-12(13(15,16)17)8-4-10(20-2)11(21-3)5-9(8)14/h4-5,7,12,18-19H,6H2,1-3H3/t7-,12?/m0/s1
InChIKeyPIWXACCYPSJYRQ-KAJCPDDVSA-N
XLogP2.42
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol with MolForge

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Related Compounds

1-(2-fluoro-4,5-dimethoxyphenyl)-N,2,2-trimethylpropan-1-amine
CID 62867797
1-(2-fluoro-4,5-dimethoxyphenyl)-3-(methylamino)propane-1,2-diol
CID 171859181
N-[2,2,2-trifluoro-1-(2,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 66204572
1-(2-fluoro-4,5-dimethoxyphenyl)-N,2,2-trimethylbutan-1-amine
CID 62866754
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-3-methylbutan-1-amine
CID 62865865
(3S)-3-amino-2,2-difluoro-3-(2-fluoro-4,5-dimethoxyphenyl)propan-1-ol
CID 171251040
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpropan-1-amine
CID 62865686
(2S)-1-[1-(2-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906609
N-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]-2-methylprop-2-en-1-amine
CID 97334215
(2R)-1-[1-(3-fluoro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 103906950
1-(2-fluoro-4,5-dimethoxyphenyl)-N,3,3-trimethylbutan-1-amine
CID 55125060
1-(2-fluoro-4,5-dimethoxyphenyl)heptan-1-ol
CID 114753416

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol (CID 136585322) is (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol is COc1cc(F)c(C(NC[C@H](C)O)C(F)(F)F)cc1OC.
What is the InChIKey of (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol?
The InChIKey is PIWXACCYPSJYRQ-KAJCPDDVSA-N. The full InChI is InChI=1S/C13H17F4NO3/c1-7(19)6-18-12(13(15,16)17)8-4-10(20-2)11(21-3)5-9(8)14/h4-5,7,12,18-19H,6H2,1-3H3/t7-,12?/m0/s1.
What are the key properties of (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol?
(2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol has a molecular weight of 311.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2,2,2-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)ethyl]amino]propan-2-ol is sourced from PubChem (CID 136585322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).