(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid

C16H18Cl2F3NO3 — CID 68545647

IUPAC(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid
SMILESCOC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17Cl2NO.C2HF3O2/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7-9H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyUIZUPDSOYSTMPE-IODNYQNNSA-N
MW400.22 g/mol
LogP3.89
Rot. Bonds3

About (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid

(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid (PubChem CID 68545647) has the molecular formula C16H18Cl2F3NO3 and a molecular weight of 400.22 g/mol. Its IUPAC name is (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid
PubChem CID68545647
Molecular FormulaC16H18Cl2F3NO3
Molecular Weight400.22 g/mol
Exact Mass399.06
IUPAC Name(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid
SMILESCOC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17Cl2NO.C2HF3O2/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7-9H2,1H3;(H,6,7)/t13-,14-;/m0./s1
InChIKeyUIZUPDSOYSTMPE-IODNYQNNSA-N
XLogP3.89
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid (CID 68545647) is (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid is COC[C@]12CNCC[C@@]1(c1ccc(Cl)c(Cl)c1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid?
The InChIKey is UIZUPDSOYSTMPE-IODNYQNNSA-N. The full InChI is InChI=1S/C14H17Cl2NO.C2HF3O2/c1-18-9-13-7-14(13,4-5-17-8-13)10-2-3-11(15)12(16)6-10;3-2(4,5)1(6)7/h2-3,6,17H,4-5,7-9H2,1H3;(H,6,7)/t13-,14-;/m0./s1.
What are the key properties of (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid?
(1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid has a molecular weight of 400.22 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(3,4-dichlorophenyl)-1-(methoxymethyl)-3-azabicyclo[4.1.0]heptane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68545647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).