1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide

C11H13ClFN5 — CID 118983766

IUPAC1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC/N=C(N)/C(=N\C)C(/N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN5/c1-16-9(10(14)17-2)11(15)18-6-3-4-8(13)7(12)5-6/h3-5H,1-2H3,(H2,14,17)(H2,15,18)/b16-9+
InChIKeyXMKLLSLNAMYQMT-CXUHLZMHSA-N
MW269.71 g/mol
LogP1.53
Rot. Bonds3

About 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide

1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide (PubChem CID 118983766) has the molecular formula C11H13ClFN5 and a molecular weight of 269.71 g/mol. Its IUPAC name is 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide.

Molecular Properties

Compound Name1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide
PubChem CID118983766
Molecular FormulaC11H13ClFN5
Molecular Weight269.71 g/mol
Exact Mass269.08
IUPAC Name1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide
SMILESC/N=C(N)/C(=N\C)C(/N)=N/c1ccc(F)c(Cl)c1
InChIInChI=1S/C11H13ClFN5/c1-16-9(10(14)17-2)11(15)18-6-3-4-8(13)7(12)5-6/h3-5H,1-2H3,(H2,14,17)(H2,15,18)/b16-9+
InChIKeyXMKLLSLNAMYQMT-CXUHLZMHSA-N
XLogP1.53
TPSA89.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.71
LogP ≤ 51.53
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'}

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Related Compounds

1-N'-(4-fluoro-3-methylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983745
2-chloro-N'-(3-chloro-4-fluorophenyl)ethanimidamide
CID 169369617
N'-(3-chloro-4-fluorophenyl)-5-methyl-1,2-oxazole-3-carboximidamide
CID 89291608
1-N'-(3-ethynylphenyl)-3-N'-methyl-2-methyliminopropanediimidamide
CID 118983741
2-(3-chloro-4-fluorophenyl)imino-5,5-dimethylhex-3-ene-1,4-diamine
CID 146728761
methyl N-(3-chloro-4-fluorophenyl)-2-nitroethanimidothioate
CID 123761179
(Z)-N'-(3,4-dichlorophenyl)-2-methylbut-2-enimidamide
CID 5355729
2-chloro-N'-(4-fluoro-3-methylphenyl)ethanimidamide
CID 169364929
2-(4-fluoro-3-methoxyphenyl)guanidine
CID 114840791
S-[[2-[[N'-(3-chloro-4-fluorophenyl)carbamimidoyl]sulfanylmethyl]phenyl]methyl] carbamothioate;hydrobromide
CID 142560569
5-chloro-N'-(3-chloro-4-fluorophenyl)-N-hydroxythiophene-2-carboximidamide
CID 166626418
4-amino-N'-(3-chloro-4-fluorophenyl)-N-hydroxy-1,2,5-thiadiazole-3-carboximidamide
CID 139507077

Frequently Asked Questions

What is the IUPAC name of 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The IUPAC name of 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide (CID 118983766) is 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide.
What is the SMILES notation for 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The canonical SMILES for 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide is C/N=C(N)/C(=N\C)C(/N)=N/c1ccc(F)c(Cl)c1.
What is the InChIKey of 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
The InChIKey is XMKLLSLNAMYQMT-CXUHLZMHSA-N. The full InChI is InChI=1S/C11H13ClFN5/c1-16-9(10(14)17-2)11(15)18-6-3-4-8(13)7(12)5-6/h3-5H,1-2H3,(H2,14,17)(H2,15,18)/b16-9+.
What are the key properties of 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide?
1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide has a molecular weight of 269.71 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-(3-chloro-4-fluorophenyl)-3-N'-methyl-2-methyliminopropanediimidamide is sourced from PubChem (CID 118983766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).