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

C14H17ClF3N3O — CID 156779766

IUPAC[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCC(C)C12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO
InChIInChI=1S/C14H17ClF3N3O/c1-7(2)13-6-21(4-8(13)9(13)5-22)11-3-10(14(16,17)18)19-12(15)20-11/h3,7-9,22H,4-6H2,1-2H3
InChIKeyOYVYKNOXDHFRFY-UHFFFAOYSA-N
MW335.76 g/mol
LogP2.85
Rot. Bonds3

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

[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (PubChem CID 156779766) has the molecular formula C14H17ClF3N3O and a molecular weight of 335.76 g/mol. Its IUPAC name is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.

Molecular Properties

Compound Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
PubChem CID156779766
Molecular FormulaC14H17ClF3N3O
Molecular Weight335.76 g/mol
Exact Mass335.10
IUPAC Name[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol
SMILESCC(C)C12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO
InChIInChI=1S/C14H17ClF3N3O/c1-7(2)13-6-21(4-8(13)9(13)5-22)11-3-10(14(16,17)18)19-12(15)20-11/h3,7-9,22H,4-6H2,1-2H3
InChIKeyOYVYKNOXDHFRFY-UHFFFAOYSA-N
XLogP2.85
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.76
LogP ≤ 52.85
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-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The IUPAC name of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol (CID 156779766) is [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol.
What is the SMILES notation for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The canonical SMILES for [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is CC(C)C12CN(c3cc(C(F)(F)F)nc(Cl)n3)CC1C2CO.
What is the InChIKey of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
The InChIKey is OYVYKNOXDHFRFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3N3O/c1-7(2)13-6-21(4-8(13)9(13)5-22)11-3-10(14(16,17)18)19-12(15)20-11/h3,7-9,22H,4-6H2,1-2H3.
What are the key properties of [3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol?
[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol has a molecular weight of 335.76 g/mol, XLogP of 2.85, 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-propan-2-yl-3-azabicyclo[3.1.0]hexan-6-yl]methanol is sourced from PubChem (CID 156779766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).