(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

C14H16ClF3N2 — CID 91457723

IUPAC(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCCl)C3)cn1
InChIInChI=1S/C14H16ClF3N2/c15-4-1-5-20-8-11-6-13(11,9-20)10-2-3-12(19-7-10)14(16,17)18/h2-3,7,11H,1,4-6,8-9H2/t11-,13+/m0/s1
InChIKeyJUUJEEPUSQOEDD-WCQYABFASA-N
MW304.74 g/mol
LogP3.30
Rot. Bonds4

About (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane

(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 91457723) has the molecular formula C14H16ClF3N2 and a molecular weight of 304.74 g/mol. Its IUPAC name is (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
PubChem CID91457723
Molecular FormulaC14H16ClF3N2
Molecular Weight304.74 g/mol
Exact Mass304.10
IUPAC Name(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane
SMILESFC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCCl)C3)cn1
InChIInChI=1S/C14H16ClF3N2/c15-4-1-5-20-8-11-6-13(11,9-20)10-2-3-12(19-7-10)14(16,17)18/h2-3,7,11H,1,4-6,8-9H2/t11-,13+/m0/s1
InChIKeyJUUJEEPUSQOEDD-WCQYABFASA-N
XLogP3.30
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.74
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane (CID 91457723) is (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is FC(F)(F)c1ccc([C@]23C[C@H]2CN(CCCCl)C3)cn1.
What is the InChIKey of (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is JUUJEEPUSQOEDD-WCQYABFASA-N. The full InChI is InChI=1S/C14H16ClF3N2/c15-4-1-5-20-8-11-6-13(11,9-20)10-2-3-12(19-7-10)14(16,17)18/h2-3,7,11H,1,4-6,8-9H2/t11-,13+/m0/s1.
What are the key properties of (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane?
(1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 304.74 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(3-chloropropyl)-1-[6-(trifluoromethyl)-3-pyridinyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 91457723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).