N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

C13H15ClF3N3O — CID 129091670

IUPACN-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILES[H]/N=C(\N)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H15ClF3N3O/c1-12(2,13(15,16)17)11(21)20-6-7-3-4-9(14)8(5-7)10(18)19/h3-5H,6H2,1-2H3,(H3,18,19)(H,20,21)
InChIKeyLFUUXQPMBJRXIW-UHFFFAOYSA-N
MW321.73 g/mol
LogP2.83
Rot. Bonds4

About N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide

N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (PubChem CID 129091670) has the molecular formula C13H15ClF3N3O and a molecular weight of 321.73 g/mol. Its IUPAC name is N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
PubChem CID129091670
Molecular FormulaC13H15ClF3N3O
Molecular Weight321.73 g/mol
Exact Mass321.09
IUPAC NameN-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide
SMILES[H]/N=C(\N)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H15ClF3N3O/c1-12(2,13(15,16)17)11(21)20-6-7-3-4-9(14)8(5-7)10(18)19/h3-5H,6H2,1-2H3,(H3,18,19)(H,20,21)
InChIKeyLFUUXQPMBJRXIW-UHFFFAOYSA-N
XLogP2.83
TPSA78.97 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.73
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The IUPAC name of N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide (CID 129091670) is N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The canonical SMILES for N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is [H]/N=C(\N)c1cc(CNC(=O)C(C)(C)C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
The InChIKey is LFUUXQPMBJRXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClF3N3O/c1-12(2,13(15,16)17)11(21)20-6-7-3-4-9(14)8(5-7)10(18)19/h3-5H,6H2,1-2H3,(H3,18,19)(H,20,21).
What are the key properties of N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide?
N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide has a molecular weight of 321.73 g/mol, XLogP of 2.83, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-carbamimidoyl-4-chlorophenyl)methyl]-3,3,3-trifluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 129091670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).