[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol

C13H15ClF3N3O — CID 156779779

IUPAC[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCCC12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO
InChIInChI=1S/C13H15ClF3N3O/c1-2-12-6-20(4-7(12)8(12)5-21)10-3-9(13(15,16)17)18-11(14)19-10/h3,7-8,21H,2,4-6H2,1H3
InChIKeyJTARJZALDMBUDQ-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.60
Rot. Bonds3

About [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol

[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 156779779) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID156779779
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCCC12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO
InChIInChI=1S/C13H15ClF3N3O/c1-2-12-6-20(4-7(12)8(12)5-21)10-3-9(13(15,16)17)18-11(14)19-10/h3,7-8,21H,2,4-6H2,1H3
InChIKeyJTARJZALDMBUDQ-UHFFFAOYSA-N
XLogP2.60
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 156779779) is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is CCC12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO.
What is the InChIKey of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is JTARJZALDMBUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-2-12-6-20(4-7(12)8(12)5-21)10-3-9(13(15,16)17)18-11(14)19-10/h3,7-8,21H,2,4-6H2,1H3.
What are the key properties of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 321.73 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-ethyl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 156779779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).