2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile

C16H14ClF2N3O2 — CID 71736497

IUPAC2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(C)C3(CCC(F)(F)C3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H14ClF2N3O2/c1-9-11(4-3-10(7-20)12(9)17)22-13(23)15(21(2)14(22)24)5-6-16(18,19)8-15/h3-4H,5-6,8H2,1-2H3
InChIKeyHWVTWUDQPUNVEP-UHFFFAOYSA-N
MW353.76 g/mol
LogP3.48
Rot. Bonds1

About 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile

2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile (PubChem CID 71736497) has the molecular formula C16H14ClF2N3O2 and a molecular weight of 353.76 g/mol. Its IUPAC name is 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile.

Molecular Properties

Compound Name2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
PubChem CID71736497
Molecular FormulaC16H14ClF2N3O2
Molecular Weight353.76 g/mol
Exact Mass353.07
IUPAC Name2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile
SMILESCc1c(N2C(=O)N(C)C3(CCC(F)(F)C3)C2=O)ccc(C#N)c1Cl
InChIInChI=1S/C16H14ClF2N3O2/c1-9-11(4-3-10(7-20)12(9)17)22-13(23)15(21(2)14(22)24)5-6-16(18,19)8-15/h3-4H,5-6,8H2,1-2H3
InChIKeyHWVTWUDQPUNVEP-UHFFFAOYSA-N
XLogP3.48
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.76
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The IUPAC name of 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile (CID 71736497) is 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile.
What is the SMILES notation for 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The canonical SMILES for 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile is Cc1c(N2C(=O)N(C)C3(CCC(F)(F)C3)C2=O)ccc(C#N)c1Cl.
What is the InChIKey of 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
The InChIKey is HWVTWUDQPUNVEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF2N3O2/c1-9-11(4-3-10(7-20)12(9)17)22-13(23)15(21(2)14(22)24)5-6-16(18,19)8-15/h3-4H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile?
2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile has a molecular weight of 353.76 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(8,8-difluoro-1-methyl-2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)-3-methylbenzonitrile is sourced from PubChem (CID 71736497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).