3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile

C12H12ClFN2O — CID 115247835

IUPAC3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCc1cc(Cl)c(NCC2(C#N)COC2)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-8-2-9(13)11(3-10(8)14)16-5-12(4-15)6-17-7-12/h2-3,16H,5-7H2,1H3
InChIKeyHMQNRUVKYYRLMG-UHFFFAOYSA-N
MW254.69 g/mol
LogP2.74
Rot. Bonds3

About 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile

3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile (PubChem CID 115247835) has the molecular formula C12H12ClFN2O and a molecular weight of 254.69 g/mol. Its IUPAC name is 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
PubChem CID115247835
Molecular FormulaC12H12ClFN2O
Molecular Weight254.69 g/mol
Exact Mass254.06
IUPAC Name3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile
SMILESCc1cc(Cl)c(NCC2(C#N)COC2)cc1F
InChIInChI=1S/C12H12ClFN2O/c1-8-2-9(13)11(3-10(8)14)16-5-12(4-15)6-17-7-12/h2-3,16H,5-7H2,1H3
InChIKeyHMQNRUVKYYRLMG-UHFFFAOYSA-N
XLogP2.74
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.69
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-5-fluoro-4-methylphenyl)-3-cyanooxetane-3-carboxamide
CID 115184615
3-[(4,5-dimethoxy-2-methylanilino)methyl]oxetane-3-carbonitrile
CID 115247782
N'-(2-chloro-5-fluoro-4-methylphenyl)methanediamine
CID 115225495
2-[(2-chloro-5-fluoro-4-methylanilino)methyl]-3-methylbutanenitrile
CID 115254319
3-[[[2-(4-fluorophenyl)-2-methylpropyl]amino]methyl]oxetane-3-carbonitrile
CID 115248242
3-[(3-chloro-4-ethoxyanilino)methyl]oxetane-3-carbonitrile
CID 115247765
3-(2-chloro-5-fluoro-4-methylanilino)propan-1-ol
CID 115216703
3-[[2-(2,4,6-trimethylphenyl)ethylamino]methyl]oxetane-3-carbonitrile
CID 115248145
ethyl 2-(2-chloro-5-fluoro-4-methylanilino)acetate
CID 115257255
1-[(2-chloro-5-fluoro-N,4-dimethylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245218
3-[[(3,4-difluorophenyl)methylamino]methyl]oxetane-3-carbonitrile
CID 115247986
1-[(5-chloro-2-methoxy-4-methylanilino)methyl]cyclobutane-1-carbonitrile
CID 115245026

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile?
The IUPAC name of 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile (CID 115247835) is 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile.
What is the SMILES notation for 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile?
The canonical SMILES for 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile is Cc1cc(Cl)c(NCC2(C#N)COC2)cc1F.
What is the InChIKey of 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile?
The InChIKey is HMQNRUVKYYRLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClFN2O/c1-8-2-9(13)11(3-10(8)14)16-5-12(4-15)6-17-7-12/h2-3,16H,5-7H2,1H3.
What are the key properties of 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile?
3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile has a molecular weight of 254.69 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-5-fluoro-4-methylanilino)methyl]oxetane-3-carbonitrile is sourced from PubChem (CID 115247835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).