3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide

C12H10F2N2O2 — CID 115184714

IUPAC3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide
SMILESN#CC1(C(=O)NCc2ccc(F)cc2F)COC1
InChIInChI=1S/C12H10F2N2O2/c13-9-2-1-8(10(14)3-9)4-16-11(17)12(5-15)6-18-7-12/h1-3H,4,6-7H2,(H,16,17)
InChIKeyRIMHULXVSSZUOX-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.12
Rot. Bonds3

About 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide

3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide (PubChem CID 115184714) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide.

Molecular Properties

Compound Name3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide
PubChem CID115184714
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide
SMILESN#CC1(C(=O)NCc2ccc(F)cc2F)COC1
InChIInChI=1S/C12H10F2N2O2/c13-9-2-1-8(10(14)3-9)4-16-11(17)12(5-15)6-18-7-12/h1-3H,4,6-7H2,(H,16,17)
InChIKeyRIMHULXVSSZUOX-UHFFFAOYSA-N
XLogP1.12
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-cyano-N-[(2,4-difluorophenyl)methyl]formamide
CID 115172177
3-cyano-N-[2-(3,4-difluorophenyl)ethyl]oxetane-3-carboxamide
CID 115184813
3-cyano-N-[(3,4-dimethylphenyl)methyl]oxetane-3-carboxamide
CID 115184692
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
3-cyano-N-[(3-methylthiophen-2-yl)methyl]oxetane-3-carboxamide
CID 115184750
N-[(2,4-difluorophenyl)methyl]-1-(methylaminomethyl)cyclobutane-1-carboxamide
CID 115183711
(2,4-difluorophenyl)methylcarbamic acid
CID 23207286
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyanocyclobutane-1-carboxamide
CID 115183319
1-cyano-N-[(3-fluorophenyl)methyl]cyclopropane-1-carboxamide
CID 80598717
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
1-cyano-N-[2-(2,5-difluorophenyl)ethyl]cyclobutane-1-carboxamide
CID 115183365
N'-[(2,4-difluorophenyl)methyl]oxamide
CID 115191832

Frequently Asked Questions

What is the IUPAC name of 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide?
The IUPAC name of 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide (CID 115184714) is 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide.
What is the SMILES notation for 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide?
The canonical SMILES for 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide is N#CC1(C(=O)NCc2ccc(F)cc2F)COC1.
What is the InChIKey of 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide?
The InChIKey is RIMHULXVSSZUOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-9-2-1-8(10(14)3-9)4-16-11(17)12(5-15)6-18-7-12/h1-3H,4,6-7H2,(H,16,17).
What are the key properties of 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide?
3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide has a molecular weight of 252.22 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-N-[(2,4-difluorophenyl)methyl]oxetane-3-carboxamide is sourced from PubChem (CID 115184714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).