1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide

C10H8F2N2O — CID 115172325

IUPAC1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)C#N
InChIInChI=1S/C10H8F2N2O/c1-14(10(15)5-13)6-7-2-3-8(11)9(12)4-7/h2-4H,6H2,1H3
InChIKeyJYPVTHYGWYEJOT-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.45
Rot. Bonds2

About 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide

1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide (PubChem CID 115172325) has the molecular formula C10H8F2N2O and a molecular weight of 210.18 g/mol. Its IUPAC name is 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide.

Molecular Properties

Compound Name1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
PubChem CID115172325
Molecular FormulaC10H8F2N2O
Molecular Weight210.18 g/mol
Exact Mass210.06
IUPAC Name1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)C#N
InChIInChI=1S/C10H8F2N2O/c1-14(10(15)5-13)6-7-2-3-8(11)9(12)4-7/h2-4H,6H2,1H3
InChIKeyJYPVTHYGWYEJOT-UHFFFAOYSA-N
XLogP1.45
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyano-N-[(3-fluorophenyl)methyl]-N-methylformamide
CID 115172406
N-[(5-chloro-2-fluorophenyl)methyl]-1-cyano-N-methylformamide
CID 115172372
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231927
N-[(4-tert-butylphenyl)methyl]-1-cyano-N-methylformamide
CID 115172283
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
N-[(3,4-difluorophenyl)methyl]-N-methylbut-2-enamide
CID 112725264
1-amino-N-[(3,4-difluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide;hydrochloride
CID 119717238
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
2-amino-N-[(3,4-difluorophenyl)methyl]-N,4-dimethylpentanamide
CID 54869994
4-bromo-N-[(3,4-difluorophenyl)methyl]-2-fluoro-N-methylbenzamide
CID 60728865

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide?
The IUPAC name of 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide (CID 115172325) is 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide.
What is the SMILES notation for 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide?
The canonical SMILES for 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide is CN(Cc1ccc(F)c(F)c1)C(=O)C#N.
What is the InChIKey of 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide?
The InChIKey is JYPVTHYGWYEJOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O/c1-14(10(15)5-13)6-7-2-3-8(11)9(12)4-7/h2-4H,6H2,1H3.
What are the key properties of 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide?
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide has a molecular weight of 210.18 g/mol, XLogP of 1.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide is sourced from PubChem (CID 115172325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).