N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

C18H27F3N2O4 — CID 73349095

IUPACN-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(OCCNC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2.C2HF3O2/c1-12(2)18-5-7-20-15-8-14(10-17-11-15)16-9-13(16)4-6-19-3;3-2(4,5)1(6)7/h8,10-13,16,18H,4-7,9H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyJRNPRCPNTKBZLV-LINSIKMZSA-N
MW392.42 g/mol
LogP3.23
Rot. Bonds9

About N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid

N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 73349095) has the molecular formula C18H27F3N2O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
PubChem CID73349095
Molecular FormulaC18H27F3N2O4
Molecular Weight392.42 g/mol
Exact Mass392.19
IUPAC NameN-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid
SMILESCOCC[C@H]1C[C@@H]1c1cncc(OCCNC(C)C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H26N2O2.C2HF3O2/c1-12(2)18-5-7-20-15-8-14(10-17-11-15)16-9-13(16)4-6-19-3;3-2(4,5)1(6)7/h8,10-13,16,18H,4-7,9H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1
InChIKeyJRNPRCPNTKBZLV-LINSIKMZSA-N
XLogP3.23
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid (CID 73349095) is N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is COCC[C@H]1C[C@@H]1c1cncc(OCCNC(C)C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is JRNPRCPNTKBZLV-LINSIKMZSA-N. The full InChI is InChI=1S/C16H26N2O2.C2HF3O2/c1-12(2)18-5-7-20-15-8-14(10-17-11-15)16-9-13(16)4-6-19-3;3-2(4,5)1(6)7/h8,10-13,16,18H,4-7,9H2,1-3H3;(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid?
N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 392.42 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[5-[(1S,2R)-2-(2-methoxyethyl)cyclopropyl]-3-pyridinyl]oxy]ethyl]propan-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 73349095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).