2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine

C21H23F4NO6 — CID 90675032

IUPAC2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
SMILESCNC(C)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H17F4N.C4H6O6/c1-12(22-2)14-10-6-7-11-15(14)17(20,21)16(18,19)13-8-4-3-5-9-13;5-1(3(7)8)2(6)4(9)10/h3-12,22H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPCSADYGCCZTMQT-UHFFFAOYSA-N
MW461.41 g/mol
LogP2.73
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine

2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine (PubChem CID 90675032) has the molecular formula C21H23F4NO6 and a molecular weight of 461.41 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
PubChem CID90675032
Molecular FormulaC21H23F4NO6
Molecular Weight461.41 g/mol
Exact Mass461.15
IUPAC Name2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine
SMILESCNC(C)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C17H17F4N.C4H6O6/c1-12(22-2)14-10-6-7-11-15(14)17(20,21)16(18,19)13-8-4-3-5-9-13;5-1(3(7)8)2(6)4(9)10/h3-12,22H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyPCSADYGCCZTMQT-UHFFFAOYSA-N
XLogP2.73
TPSA127.09 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 52.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2,3-Dihydroxybutanedioic acid;3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]propanenitrile
CID 44411246
N-(cyclopropylmethyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,3-dihydroxybutanedioic acid
CID 44411534
2,3-Dihydroxybutanedioic acid;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]butanenitrile
CID 44411248
2,3-Dihydroxybutanedioic acid;4-[piperidin-4-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanenitrile
CID 44411483
2,3-Dihydroxybutanedioic acid;4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]-2,2-dimethylbutanenitrile
CID 44411521
2,3-dihydroxybutanedioic acid;N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N-(3-methoxypropyl)piperidin-4-amine
CID 44411229
2,3-dihydroxybutanedioic acid;N-(2-ethoxyethyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411238
2,3-Dihydroxybutanedioic acid;3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl-piperidin-4-ylamino]-2,2-dimethylpropanenitrile
CID 44411253
2,3-dihydroxybutanedioic acid;N-(3-methoxypropyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411315
2,3-dihydroxybutanedioic acid;N-(2,2,2-trifluoroethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411429
N-(cyclobutylmethyl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,3-dihydroxybutanedioic acid
CID 44411459
2,3-dihydroxybutanedioic acid;N-[2-(trifluoromethoxy)ethyl]-N-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 44411540

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine (CID 90675032) is 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine is CNC(C)c1ccccc1C(F)(F)C(F)(F)c1ccccc1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
The InChIKey is PCSADYGCCZTMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N.C4H6O6/c1-12(22-2)14-10-6-7-11-15(14)17(20,21)16(18,19)13-8-4-3-5-9-13;5-1(3(7)8)2(6)4(9)10/h3-12,22H,1-2H3;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine?
2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine has a molecular weight of 461.41 g/mol, XLogP of 2.73, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;N-methyl-1-[2-(1,1,2,2-tetrafluoro-2-phenylethyl)phenyl]ethanamine is sourced from PubChem (CID 90675032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).