N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide

C11H10ClF3N4O — CID 146217334

IUPACN-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILES[H]/N=C(\N)N(/N=C/c1c(Cl)cccc1C(F)(F)F)C(C)=O
InChIInChI=1S/C11H10ClF3N4O/c1-6(20)19(10(16)17)18-5-7-8(11(13,14)15)3-2-4-9(7)12/h2-5H,1H3,(H3,16,17)/b18-5+
InChIKeyOCZXCDGBZDWBJJ-BLLMUTORSA-N
MW306.68 g/mol
LogP2.43
Rot. Bonds2

About N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide

N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide (PubChem CID 146217334) has the molecular formula C11H10ClF3N4O and a molecular weight of 306.68 g/mol. Its IUPAC name is N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide.

Molecular Properties

Compound NameN-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
PubChem CID146217334
Molecular FormulaC11H10ClF3N4O
Molecular Weight306.68 g/mol
Exact Mass306.05
IUPAC NameN-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
SMILES[H]/N=C(\N)N(/N=C/c1c(Cl)cccc1C(F)(F)F)C(C)=O
InChIInChI=1S/C11H10ClF3N4O/c1-6(20)19(10(16)17)18-5-7-8(11(13,14)15)3-2-4-9(7)12/h2-5H,1H3,(H3,16,17)/b18-5+
InChIKeyOCZXCDGBZDWBJJ-BLLMUTORSA-N
XLogP2.43
TPSA82.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.68
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-carbamimidoyl-N-[(E)-(2-chloro-6-methoxyphenyl)methylideneamino]acetamide
CID 146217354
N-carbamimidoyl-N-[(E)-(4-chlorophenyl)methylideneamino]acetamide
CID 146217343
N-carbamimidoyl-N-(2,6-dichlorophenyl)acetamide
CID 21413966
2-chloro-6-(trifluoromethyl)benzaldehyde;ethane;methyl 4-ethanimidoyl-3-(methylamino)benzoate
CID 144572449
S-[[(E)-(2,6-dichlorophenyl)methylideneamino]-methylamino] carbamothioate
CID 175215501
1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57290814
acetic acid;2-[(2-chloro-6-methylphenyl)methylideneamino]ethanimidamide
CID 158239944
acetic acid;2-(trifluoromethyl)benzenecarboximidamide
CID 122360504
1-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylguanidine
CID 62379408
2-[carbamimidoyl-[(E)-(2,3-dichlorophenyl)methylideneamino]amino]acetate
CID 172961051
N'-[2-[2,6-bis(trifluoromethyl)phenyl]ethenyl]ethanimidamide
CID 54489212
2-amino-N-[2-chloro-6-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 61266948

Frequently Asked Questions

What is the IUPAC name of N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The IUPAC name of N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide (CID 146217334) is N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide.
What is the SMILES notation for N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The canonical SMILES for N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide is [H]/N=C(\N)N(/N=C/c1c(Cl)cccc1C(F)(F)F)C(C)=O.
What is the InChIKey of N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide?
The InChIKey is OCZXCDGBZDWBJJ-BLLMUTORSA-N. The full InChI is InChI=1S/C11H10ClF3N4O/c1-6(20)19(10(16)17)18-5-7-8(11(13,14)15)3-2-4-9(7)12/h2-5H,1H3,(H3,16,17)/b18-5+.
What are the key properties of N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide?
N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide has a molecular weight of 306.68 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide is sourced from PubChem (CID 146217334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).