N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide

C12H10ClFN2O2 — CID 115184615

IUPACN-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
SMILESCc1cc(Cl)c(NC(=O)C2(C#N)COC2)cc1F
InChIInChI=1S/C12H10ClFN2O2/c1-7-2-8(13)10(3-9(7)14)16-11(17)12(4-15)5-18-6-12/h2-3H,5-6H2,1H3,(H,16,17)
InChIKeyQJZQSQGGAGXPLP-UHFFFAOYSA-N
MW268.67 g/mol
LogP2.27
Rot. Bonds2

About N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide

N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide (PubChem CID 115184615) has the molecular formula C12H10ClFN2O2 and a molecular weight of 268.67 g/mol. Its IUPAC name is N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
PubChem CID115184615
Molecular FormulaC12H10ClFN2O2
Molecular Weight268.67 g/mol
Exact Mass268.04
IUPAC NameN-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
SMILESCc1cc(Cl)c(NC(=O)C2(C#N)COC2)cc1F
InChIInChI=1S/C12H10ClFN2O2/c1-7-2-8(13)10(3-9(7)14)16-11(17)12(4-15)5-18-6-12/h2-3H,5-6H2,1H3,(H,16,17)
InChIKeyQJZQSQGGAGXPLP-UHFFFAOYSA-N
XLogP2.27
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.67
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586091
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247835
N-(2-chloro-5-fluoro-4-methylphenyl)-2-oxopropanamide
CID 115175416
2-chloro-N-(2-chloro-5-fluoro-4-methylphenyl)acetamide
CID 115161861
N-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxyacetamide
CID 115139648
N-(2-chloro-5-fluoro-4-methylphenyl)-2-hydroxy-2-methylpropanamide
CID 115178606
3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
CID 115184692
N-(2-chloro-5-fluorophenyl)-1-cyanocycloheptane-1-carboxamide
CID 107528618
N-(2-bromo-5-chloro-4-methylphenyl)-1-cyanocycloheptane-1-carboxamide
CID 104723753
N-(5-chlorothiophen-2-yl)-3-cyanooxetane-3-carboxamide
CID 115184552
N-(2-chloro-5-methylphenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 103771809
1-cyano-N-(4-fluoro-3-methylphenyl)cyclohexane-1-carboxamide
CID 62812690

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide?
The IUPAC name of N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide (CID 115184615) is N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide.
What is the SMILES notation for N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide?
The canonical SMILES for N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide is Cc1cc(Cl)c(NC(=O)C2(C#N)COC2)cc1F.
What is the InChIKey of N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide?
The InChIKey is QJZQSQGGAGXPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O2/c1-7-2-8(13)10(3-9(7)14)16-11(17)12(4-15)5-18-6-12/h2-3H,5-6H2,1H3,(H,16,17).
What are the key properties of N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide?
N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide has a molecular weight of 268.67 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide is sourced from PubChem (CID 115184615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).