trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H12Cl2F3NO3 — CID 68544348

IUPACtrifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OC(F)(F)F)N1C[C@H]2[C@H](CO)[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H12Cl2F3NO3/c15-10-2-1-7(3-11(10)16)13-6-20(4-8(13)9(13)5-21)12(22)23-14(17,18)19/h1-3,8-9,21H,4-6H2/t8-,9-,13+/m0/s1
InChIKeyPDZIOAORYVTYHK-MWODSPESSA-N
MW370.15 g/mol
LogP3.44
Rot. Bonds2

About trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 68544348) has the molecular formula C14H12Cl2F3NO3 and a molecular weight of 370.15 g/mol. Its IUPAC name is trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID68544348
Molecular FormulaC14H12Cl2F3NO3
Molecular Weight370.15 g/mol
Exact Mass369.01
IUPAC Nametrifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OC(F)(F)F)N1C[C@H]2[C@H](CO)[C@@]2(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C14H12Cl2F3NO3/c15-10-2-1-7(3-11(10)16)13-6-20(4-8(13)9(13)5-21)12(22)23-14(17,18)19/h1-3,8-9,21H,4-6H2/t8-,9-,13+/m0/s1
InChIKeyPDZIOAORYVTYHK-MWODSPESSA-N
XLogP3.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.15
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 68544348) is trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OC(F)(F)F)N1C[C@H]2[C@H](CO)[C@@]2(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PDZIOAORYVTYHK-MWODSPESSA-N. The full InChI is InChI=1S/C14H12Cl2F3NO3/c15-10-2-1-7(3-11(10)16)13-6-20(4-8(13)9(13)5-21)12(22)23-14(17,18)19/h1-3,8-9,21H,4-6H2/t8-,9-,13+/m0/s1.
What are the key properties of trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 370.15 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (1S,5S,6S)-1-(3,4-dichlorophenyl)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 68544348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).