1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine

C9H11ClFN5 — CID 20543768

IUPAC1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1c(F)cccc1Cl
InChIInChI=1S/C9H11ClFN5/c1-16(9(14)15-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H5,12,13,14,15)
InChIKeyDWWRUYWVOVHMME-UHFFFAOYSA-N
MW243.67 g/mol
LogP1.12
Rot. Bonds1

About 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine

1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine (PubChem CID 20543768) has the molecular formula C9H11ClFN5 and a molecular weight of 243.67 g/mol. Its IUPAC name is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine.

Molecular Properties

Compound Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
PubChem CID20543768
Molecular FormulaC9H11ClFN5
Molecular Weight243.67 g/mol
Exact Mass243.07
IUPAC Name1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine
SMILES[H]/N=C(\N=C(N)N)N(C)c1c(F)cccc1Cl
InChIInChI=1S/C9H11ClFN5/c1-16(9(14)15-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H5,12,13,14,15)
InChIKeyDWWRUYWVOVHMME-UHFFFAOYSA-N
XLogP1.12
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.67
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The IUPAC name of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine (CID 20543768) is 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine.
What is the SMILES notation for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The canonical SMILES for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine is [H]/N=C(\N=C(N)N)N(C)c1c(F)cccc1Cl.
What is the InChIKey of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
The InChIKey is DWWRUYWVOVHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClFN5/c1-16(9(14)15-8(12)13)7-5(10)3-2-4-6(7)11/h2-4H,1H3,(H5,12,13,14,15).
What are the key properties of 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine?
1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine has a molecular weight of 243.67 g/mol, XLogP of 1.12, 1 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-6-fluorophenyl)-3-(diaminomethylidene)-1-methylguanidine is sourced from PubChem (CID 20543768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).