3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

C15H16ClF4N — CID 67023775

IUPAC3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(C(F)(F)F)ccc1C12CC1CN(CCCCl)C2
InChIInChI=1S/C15H16ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,6,11H,1,4-5,7-9H2
InChIKeyKMPAEWQDBFWCEZ-UHFFFAOYSA-N
MW321.75 g/mol
LogP4.05
Rot. Bonds4

About 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane

3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (PubChem CID 67023775) has the molecular formula C15H16ClF4N and a molecular weight of 321.75 g/mol. Its IUPAC name is 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.

Molecular Properties

Compound Name3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
PubChem CID67023775
Molecular FormulaC15H16ClF4N
Molecular Weight321.75 g/mol
Exact Mass321.09
IUPAC Name3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane
SMILESFc1cc(C(F)(F)F)ccc1C12CC1CN(CCCCl)C2
InChIInChI=1S/C15H16ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,6,11H,1,4-5,7-9H2
InChIKeyKMPAEWQDBFWCEZ-UHFFFAOYSA-N
XLogP4.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.75
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The IUPAC name of 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane (CID 67023775) is 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane.
What is the SMILES notation for 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The canonical SMILES for 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is Fc1cc(C(F)(F)F)ccc1C12CC1CN(CCCCl)C2.
What is the InChIKey of 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
The InChIKey is KMPAEWQDBFWCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClF4N/c16-4-1-5-21-8-11-7-14(11,9-21)12-3-2-10(6-13(12)17)15(18,19)20/h2-3,6,11H,1,4-5,7-9H2.
What are the key properties of 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane?
3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane has a molecular weight of 321.75 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane is sourced from PubChem (CID 67023775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).