3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride

C9H11Cl2F3N2O — CID 71757347

IUPAC3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H10ClF3N2O.ClH/c10-7-4-6(9(11,12)13)5-15-8(7)16-3-1-2-14;/h4-5H,1-3,14H2;1H
InChIKeyBAYITLHZVIRZIH-UHFFFAOYSA-N
MW291.10 g/mol
LogP2.90
Rot. Bonds4

About 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride

3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride (PubChem CID 71757347) has the molecular formula C9H11Cl2F3N2O and a molecular weight of 291.10 g/mol. Its IUPAC name is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride
PubChem CID71757347
Molecular FormulaC9H11Cl2F3N2O
Molecular Weight291.10 g/mol
Exact Mass290.02
IUPAC Name3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride
SMILESCl.NCCCOc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C9H10ClF3N2O.ClH/c10-7-4-6(9(11,12)13)5-15-8(7)16-3-1-2-14;/h4-5H,1-3,14H2;1H
InChIKeyBAYITLHZVIRZIH-UHFFFAOYSA-N
XLogP2.90
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride?
The IUPAC name of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride (CID 71757347) is 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride.
What is the SMILES notation for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride?
The canonical SMILES for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride is Cl.NCCCOc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride?
The InChIKey is BAYITLHZVIRZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClF3N2O.ClH/c10-7-4-6(9(11,12)13)5-15-8(7)16-3-1-2-14;/h4-5H,1-3,14H2;1H.
What are the key properties of 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride?
3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride has a molecular weight of 291.10 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 71757347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).