[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate

C12H11ClF3N3O2 — CID 140794839

IUPAC[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate
SMILESCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C12H11ClF3N3O2/c1-5(20)21-10-6-3-19(4-7(6)10)9-2-8(12(14,15)16)17-11(13)18-9/h2,6-7,10H,3-4H2,1H3
InChIKeySWCDQDWHRPVZPH-UHFFFAOYSA-N
MW321.69 g/mol
LogP2.15
Rot. Bonds2

About [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate

[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate (PubChem CID 140794839) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate.

Molecular Properties

Compound Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate
PubChem CID140794839
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate
SMILESCC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21
InChIInChI=1S/C12H11ClF3N3O2/c1-5(20)21-10-6-3-19(4-7(6)10)9-2-8(12(14,15)16)17-11(13)18-9/h2,6-7,10H,3-4H2,1H3
InChIKeySWCDQDWHRPVZPH-UHFFFAOYSA-N
XLogP2.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate?
The IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate (CID 140794839) is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate.
What is the SMILES notation for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate?
The canonical SMILES for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate is CC(=O)OC1C2CN(c3cc(C(F)(F)F)nc(Cl)n3)CC21.
What is the InChIKey of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate?
The InChIKey is SWCDQDWHRPVZPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c1-5(20)21-10-6-3-19(4-7(6)10)9-2-8(12(14,15)16)17-11(13)18-9/h2,6-7,10H,3-4H2,1H3.
What are the key properties of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate?
[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate has a molecular weight of 321.69 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl] acetate is sourced from PubChem (CID 140794839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).