2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile

C14H8ClF4N3O3 — CID 11567029

IUPAC2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC#N)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4N3O3/c1-21-11(14(17,18)19)6-12(23)22(13(21)24)9-5-10(25-3-2-20)7(15)4-8(9)16/h4-6H,3H2,1H3
InChIKeyGENZJPVHEMDHRH-UHFFFAOYSA-N
MW377.68 g/mol
LogP2.25
Rot. Bonds3

About 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile

2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile (PubChem CID 11567029) has the molecular formula C14H8ClF4N3O3 and a molecular weight of 377.68 g/mol. Its IUPAC name is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile
PubChem CID11567029
Molecular FormulaC14H8ClF4N3O3
Molecular Weight377.68 g/mol
Exact Mass377.02
IUPAC Name2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile
SMILESCn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC#N)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H8ClF4N3O3/c1-21-11(14(17,18)19)6-12(23)22(13(21)24)9-5-10(25-3-2-20)7(15)4-8(9)16/h4-6H,3H2,1H3
InChIKeyGENZJPVHEMDHRH-UHFFFAOYSA-N
XLogP2.25
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.68
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile (CID 11567029) is 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile is Cn1c(C(F)(F)F)cc(=O)n(-c2cc(OCC#N)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile?
The InChIKey is GENZJPVHEMDHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClF4N3O3/c1-21-11(14(17,18)19)6-12(23)22(13(21)24)9-5-10(25-3-2-20)7(15)4-8(9)16/h4-6H,3H2,1H3.
What are the key properties of 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile?
2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile has a molecular weight of 377.68 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-fluoro-5-[3-methyl-2,6-dioxo-4-(trifluoromethyl)pyrimidin-1-yl]phenoxy]acetonitrile is sourced from PubChem (CID 11567029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).