4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile

C10H10F3N3O — CID 86716220

IUPAC4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile
SMILESCOCCC(C#N)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3O/c1-17-3-2-7(4-14)8-5-15-9(16-6-8)10(11,12)13/h5-7H,2-3H2,1H3
InChIKeyXMXWFCOEDOFNHN-UHFFFAOYSA-N
MW245.20 g/mol
LogP2.14
Rot. Bonds4

About 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile

4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile (PubChem CID 86716220) has the molecular formula C10H10F3N3O and a molecular weight of 245.20 g/mol. Its IUPAC name is 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile.

Molecular Properties

Compound Name4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile
PubChem CID86716220
Molecular FormulaC10H10F3N3O
Molecular Weight245.20 g/mol
Exact Mass245.08
IUPAC Name4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile
SMILESCOCCC(C#N)c1cnc(C(F)(F)F)nc1
InChIInChI=1S/C10H10F3N3O/c1-17-3-2-7(4-14)8-5-15-9(16-6-8)10(11,12)13/h5-7H,2-3H2,1H3
InChIKeyXMXWFCOEDOFNHN-UHFFFAOYSA-N
XLogP2.14
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile?
The IUPAC name of 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile (CID 86716220) is 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile.
What is the SMILES notation for 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile?
The canonical SMILES for 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile is COCCC(C#N)c1cnc(C(F)(F)F)nc1.
What is the InChIKey of 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile?
The InChIKey is XMXWFCOEDOFNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O/c1-17-3-2-7(4-14)8-5-15-9(16-6-8)10(11,12)13/h5-7H,2-3H2,1H3.
What are the key properties of 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile?
4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile has a molecular weight of 245.20 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[2-(trifluoromethyl)pyrimidin-5-yl]butanenitrile is sourced from PubChem (CID 86716220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).