N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide

C10H8F2N2O — CID 59099086

IUPACN-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2N2O/c1-13-6-10(15)14-5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,(H,14,15)
InChIKeySJMJCSIUMYSLIW-UHFFFAOYSA-N
MW210.18 g/mol
LogP1.50
Rot. Bonds3

About N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide

N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide (PubChem CID 59099086) has the molecular formula C10H8F2N2O and a molecular weight of 210.18 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
PubChem CID59099086
Molecular FormulaC10H8F2N2O
Molecular Weight210.18 g/mol
Exact Mass210.06
IUPAC NameN-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide
SMILES[C-]#[N+]CC(=O)NCc1ccc(F)c(F)c1
InChIInChI=1S/C10H8F2N2O/c1-13-6-10(15)14-5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,(H,14,15)
InChIKeySJMJCSIUMYSLIW-UHFFFAOYSA-N
XLogP1.50
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.18
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
ethyl 3-[(3,4-difluorophenyl)methylamino]-3-oxopropanoate
CID 110474199
N-[(3,4-difluorophenyl)methyl]-3-methylbutanamide
CID 110781014
N-[(3,4-difluorophenyl)methyl]-3-phenylpropanamide
CID 110781032
N-(1H-indol-6-ylmethyl)-2-isocyanoacetamide
CID 101429120
N-[(3,4-difluorophenyl)methyl]-4-(methylamino)butanamide
CID 54966098
N-[(3,4-difluorophenyl)methyl]-2-propan-2-yloxyacetamide
CID 112686762
2-[1-(aminomethyl)cyclobutyl]-N-[(3,4-difluorophenyl)methyl]acetamide
CID 81169710
1-amino-N-[(3,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 65465374
N-[(3,4-difluorophenyl)methyl]-2-[1-(sulfanylmethyl)cyclopropyl]acetamide
CID 107025917
(2R)-2-amino-N-[(3,4-difluorophenyl)methyl]propanamide
CID 78973210

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide (CID 59099086) is N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide is [C-]#[N+]CC(=O)NCc1ccc(F)c(F)c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide?
The InChIKey is SJMJCSIUMYSLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O/c1-13-6-10(15)14-5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,(H,14,15).
What are the key properties of N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide?
N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide has a molecular weight of 210.18 g/mol, XLogP of 1.50, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-2-isocyanoacetamide is sourced from PubChem (CID 59099086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).