N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine

C12H12F4N2O2S — CID 62893012

IUPACN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESO=S(=O)(c1cc(F)ccc1NC1C2CNCC21)C(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-6-1-2-9(18-11-7-4-17-5-8(7)11)10(3-6)21(19,20)12(14,15)16/h1-3,7-8,11,17-18H,4-5H2
InChIKeyDAHATERNQVGFMI-UHFFFAOYSA-N
MW324.30 g/mol
LogP1.75
Rot. Bonds3

About N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine

N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine (PubChem CID 62893012) has the molecular formula C12H12F4N2O2S and a molecular weight of 324.30 g/mol. Its IUPAC name is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine.

Molecular Properties

Compound NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine
PubChem CID62893012
Molecular FormulaC12H12F4N2O2S
Molecular Weight324.30 g/mol
Exact Mass324.06
IUPAC NameN-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine
SMILESO=S(=O)(c1cc(F)ccc1NC1C2CNCC21)C(F)(F)F
InChIInChI=1S/C12H12F4N2O2S/c13-6-1-2-9(18-11-7-4-17-5-8(7)11)10(3-6)21(19,20)12(14,15)16/h1-3,7-8,11,17-18H,4-5H2
InChIKeyDAHATERNQVGFMI-UHFFFAOYSA-N
XLogP1.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine?
The IUPAC name of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine (CID 62893012) is N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine.
What is the SMILES notation for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine?
The canonical SMILES for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine is O=S(=O)(c1cc(F)ccc1NC1C2CNCC21)C(F)(F)F.
What is the InChIKey of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine?
The InChIKey is DAHATERNQVGFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2S/c13-6-1-2-9(18-11-7-4-17-5-8(7)11)10(3-6)21(19,20)12(14,15)16/h1-3,7-8,11,17-18H,4-5H2.
What are the key properties of N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine?
N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine has a molecular weight of 324.30 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-2-(trifluoromethylsulfonyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-amine is sourced from PubChem (CID 62893012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).