2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde

C14H10ClF3N2O3 — CID 177025025

IUPAC2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
SMILESCn1c(C(C)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H10ClF3N2O3/c1-14(17,18)11-5-12(22)20(13(23)19(11)2)10-3-7(6-21)8(15)4-9(10)16/h3-6H,1-2H3
InChIKeyBEGBWNVFJYAZCT-UHFFFAOYSA-N
MW346.69 g/mol
LogP2.25
Rot. Bonds3

About 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde

2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde (PubChem CID 177025025) has the molecular formula C14H10ClF3N2O3 and a molecular weight of 346.69 g/mol. Its IUPAC name is 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde.

Molecular Properties

Compound Name2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
PubChem CID177025025
Molecular FormulaC14H10ClF3N2O3
Molecular Weight346.69 g/mol
Exact Mass346.03
IUPAC Name2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde
SMILESCn1c(C(C)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2F)c1=O
InChIInChI=1S/C14H10ClF3N2O3/c1-14(17,18)11-5-12(22)20(13(23)19(11)2)10-3-7(6-21)8(15)4-9(10)16/h3-6H,1-2H3
InChIKeyBEGBWNVFJYAZCT-UHFFFAOYSA-N
XLogP2.25
TPSA61.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.69
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde?
The IUPAC name of 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde (CID 177025025) is 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde.
What is the SMILES notation for 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde?
The canonical SMILES for 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde is Cn1c(C(C)(F)F)cc(=O)n(-c2cc(C=O)c(Cl)cc2F)c1=O.
What is the InChIKey of 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde?
The InChIKey is BEGBWNVFJYAZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O3/c1-14(17,18)11-5-12(22)20(13(23)19(11)2)10-3-7(6-21)8(15)4-9(10)16/h3-6H,1-2H3.
What are the key properties of 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde?
2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde has a molecular weight of 346.69 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-(1,1-difluoroethyl)-3-methyl-2,6-dioxopyrimidin-1-yl]-4-fluorobenzaldehyde is sourced from PubChem (CID 177025025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).