acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine

C59H81BClF9N7O6- — CID 160781008

IUPACacetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
SMILESCC=O.CCN(Cc1ccccc1)[C@@H](C)CO.CCN(Cc1ccccc1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.CCN[C@@H](C)COc1ccc(C(F)(F)F)cn1.C[C@H](N)CO.FC(F)(F)c1ccc(Cl)nc1.O=Cc1ccccc1.[BH4-]
InChIInChI=1S/C18H21F3N2O.C12H19NO.C11H15F3N2O.C7H6O.C6H3ClF3N.C3H9NO.C2H4O.BH4/c1-3-23(12-15-7-5-4-6-8-15)14(2)13-24-17-10-9-16(11-22-17)18(19,20)21;1-3-13(11(2)10-14)9-12-7-5-4-6-8-12;1-3-15-8(2)7-17-10-5-4-9(6-16-10)11(12,13)14;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-11-5)6(8,9)10;1-3(4)2-5;1-2-3;/h4-11,14H,3,12-13H2,1-2H3;4-8,11,14H,3,9-10H2,1-2H3;4-6,8,15H,3,7H2,1-2H3;1-6H;1-3H;3,5H,2,4H2,1H3;2H,1H3;1H4/q;;;;;;;-1/t14-;11-;8-;;;3-;;/m000..0../s1
InChIKeySAONSBUOPZGAAG-CUVSWAKPSA-N
MW1201.59 g/mol
LogP11.09
Rot. Bonds19

About acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine

acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine (PubChem CID 160781008) has the molecular formula C59H81BClF9N7O6- and a molecular weight of 1201.59 g/mol. Its IUPAC name is acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine.

Molecular Properties

Compound Nameacetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
PubChem CID160781008
Molecular FormulaC59H81BClF9N7O6-
Molecular Weight1201.59 g/mol
Exact Mass1200.59
IUPAC Nameacetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine
SMILESCC=O.CCN(Cc1ccccc1)[C@@H](C)CO.CCN(Cc1ccccc1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.CCN[C@@H](C)COc1ccc(C(F)(F)F)cn1.C[C@H](N)CO.FC(F)(F)c1ccc(Cl)nc1.O=Cc1ccccc1.[BH4-]
InChIInChI=1S/C18H21F3N2O.C12H19NO.C11H15F3N2O.C7H6O.C6H3ClF3N.C3H9NO.C2H4O.BH4/c1-3-23(12-15-7-5-4-6-8-15)14(2)13-24-17-10-9-16(11-22-17)18(19,20)21;1-3-13(11(2)10-14)9-12-7-5-4-6-8-12;1-3-15-8(2)7-17-10-5-4-9(6-16-10)11(12,13)14;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-11-5)6(8,9)10;1-3(4)2-5;1-2-3;/h4-11,14H,3,12-13H2,1-2H3;4-8,11,14H,3,9-10H2,1-2H3;4-6,8,15H,3,7H2,1-2H3;1-6H;1-3H;3,5H,2,4H2,1H3;2H,1H3;1H4/q;;;;;;;-1/t14-;11-;8-;;;3-;;/m000..0../s1
InChIKeySAONSBUOPZGAAG-CUVSWAKPSA-N
XLogP11.09
TPSA176.26 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds19
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001201.59
LogP ≤ 511.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The IUPAC name of acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine (CID 160781008) is acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine.
What is the SMILES notation for acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The canonical SMILES for acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine is CC=O.CCN(Cc1ccccc1)[C@@H](C)CO.CCN(Cc1ccccc1)[C@@H](C)COc1ccc(C(F)(F)F)cn1.CCN[C@@H](C)COc1ccc(C(F)(F)F)cn1.C[C@H](N)CO.FC(F)(F)c1ccc(Cl)nc1.O=Cc1ccccc1.[BH4-].
What is the InChIKey of acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
The InChIKey is SAONSBUOPZGAAG-CUVSWAKPSA-N. The full InChI is InChI=1S/C18H21F3N2O.C12H19NO.C11H15F3N2O.C7H6O.C6H3ClF3N.C3H9NO.C2H4O.BH4/c1-3-23(12-15-7-5-4-6-8-15)14(2)13-24-17-10-9-16(11-22-17)18(19,20)21;1-3-13(11(2)10-14)9-12-7-5-4-6-8-12;1-3-15-8(2)7-17-10-5-4-9(6-16-10)11(12,13)14;8-6-7-4-2-1-3-5-7;7-5-2-1-4(3-11-5)6(8,9)10;1-3(4)2-5;1-2-3;/h4-11,14H,3,12-13H2,1-2H3;4-8,11,14H,3,9-10H2,1-2H3;4-6,8,15H,3,7H2,1-2H3;1-6H;1-3H;3,5H,2,4H2,1H3;2H,1H3;1H4/q;;;;;;;-1/t14-;11-;8-;;;3-;;/m000..0../s1.
What are the key properties of acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine?
acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine has a molecular weight of 1201.59 g/mol, XLogP of 11.09, 19 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(2S)-2-aminopropan-1-ol;benzaldehyde;(2S)-2-[benzyl(ethyl)amino]propan-1-ol;(2S)-N-benzyl-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine;boranuide;2-chloro-5-(trifluoromethyl)pyridine;(2S)-N-ethyl-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-amine is sourced from PubChem (CID 160781008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).