N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide

C10H10ClF3N4O — CID 15030446

IUPACN-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(=O)C(F)(F)F
InChIInChI=1S/C10H10ClF3N4O/c1-15-9(18-8(19)10(12,13)14)17-5-6-2-3-7(11)16-4-6/h2-4H,5H2,1H3,(H2,15,17,18,19)
InChIKeyPURXTLZBIZTBDJ-UHFFFAOYSA-N
MW294.66 g/mol
LogP1.49
Rot. Bonds2

About N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide

N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide (PubChem CID 15030446) has the molecular formula C10H10ClF3N4O and a molecular weight of 294.66 g/mol. Its IUPAC name is N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
PubChem CID15030446
Molecular FormulaC10H10ClF3N4O
Molecular Weight294.66 g/mol
Exact Mass294.05
IUPAC NameN-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide
SMILESC/N=C(/NCc1ccc(Cl)nc1)NC(=O)C(F)(F)F
InChIInChI=1S/C10H10ClF3N4O/c1-15-9(18-8(19)10(12,13)14)17-5-6-2-3-7(11)16-4-6/h2-4H,5H2,1H3,(H2,15,17,18,19)
InChIKeyPURXTLZBIZTBDJ-UHFFFAOYSA-N
XLogP1.49
TPSA66.38 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.66
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[(6-chloro-3-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111131908
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(2-methyl-2-methylsulfanylpropyl)guanidine
CID 111610824
1-[(6-chloro-3-pyridinyl)methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853682
1-[(6-chloro-3-pyridinyl)methyl]-3-methyl-2-nitroguanidine
CID 135537100
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524062
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111199204
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111706843
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(6-methylheptan-2-yl)guanidine
CID 111173529
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377661
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111362744
1-[(6-chloro-3-pyridinyl)methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine
CID 111170723
1-[(6-chloro-3-pyridinyl)methyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 110950095

Frequently Asked Questions

What is the IUPAC name of N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide (CID 15030446) is N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide is C/N=C(/NCc1ccc(Cl)nc1)NC(=O)C(F)(F)F.
What is the InChIKey of N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide?
The InChIKey is PURXTLZBIZTBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClF3N4O/c1-15-9(18-8(19)10(12,13)14)17-5-6-2-3-7(11)16-4-6/h2-4H,5H2,1H3,(H2,15,17,18,19).
What are the key properties of N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide?
N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide has a molecular weight of 294.66 g/mol, XLogP of 1.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-[(6-chloro-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 15030446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).