2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile

C13H7ClF3N3O — CID 114562023

IUPAC2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cc(C(F)(F)F)nc(Cl)n2)cc1
InChIInChI=1S/C13H7ClF3N3O/c14-12-19-10(13(15,16)17)7-11(20-12)21-9-3-1-8(2-4-9)5-6-18/h1-4,7H,5H2
InChIKeyNDZPSXULVGOUHD-UHFFFAOYSA-N
MW313.67 g/mol
LogP4.01
Rot. Bonds3

About 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile

2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile (PubChem CID 114562023) has the molecular formula C13H7ClF3N3O and a molecular weight of 313.67 g/mol. Its IUPAC name is 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile
PubChem CID114562023
Molecular FormulaC13H7ClF3N3O
Molecular Weight313.67 g/mol
Exact Mass313.02
IUPAC Name2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile
SMILESN#CCc1ccc(Oc2cc(C(F)(F)F)nc(Cl)n2)cc1
InChIInChI=1S/C13H7ClF3N3O/c14-12-19-10(13(15,16)17)7-11(20-12)21-9-3-1-8(2-4-9)5-6-18/h1-4,7H,5H2
InChIKeyNDZPSXULVGOUHD-UHFFFAOYSA-N
XLogP4.01
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.67
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The IUPAC name of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile (CID 114562023) is 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile.
What is the SMILES notation for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The canonical SMILES for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile is N#CCc1ccc(Oc2cc(C(F)(F)F)nc(Cl)n2)cc1.
What is the InChIKey of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile?
The InChIKey is NDZPSXULVGOUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClF3N3O/c14-12-19-10(13(15,16)17)7-11(20-12)21-9-3-1-8(2-4-9)5-6-18/h1-4,7H,5H2.
What are the key properties of 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile?
2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile has a molecular weight of 313.67 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]oxyphenyl]acetonitrile is sourced from PubChem (CID 114562023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).