1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine

C14H15FN4 — CID 116512637

IUPAC1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine
SMILESCc1ccc(/N=C(\NN)Nc2ccccc2)c(F)c1
InChIInChI=1S/C14H15FN4/c1-10-7-8-13(12(15)9-10)18-14(19-16)17-11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19)
InChIKeySECBFWLUGFSSAT-UHFFFAOYSA-N
MW258.30 g/mol
LogP2.70
Rot. Bonds2

About 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine

1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine (PubChem CID 116512637) has the molecular formula C14H15FN4 and a molecular weight of 258.30 g/mol. Its IUPAC name is 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine.

Molecular Properties

Compound Name1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine
PubChem CID116512637
Molecular FormulaC14H15FN4
Molecular Weight258.30 g/mol
Exact Mass258.13
IUPAC Name1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine
SMILESCc1ccc(/N=C(\NN)Nc2ccccc2)c(F)c1
InChIInChI=1S/C14H15FN4/c1-10-7-8-13(12(15)9-10)18-14(19-16)17-11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19)
InChIKeySECBFWLUGFSSAT-UHFFFAOYSA-N
XLogP2.70
TPSA62.44 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.30
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine?
The IUPAC name of 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine (CID 116512637) is 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine.
What is the SMILES notation for 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine?
The canonical SMILES for 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine is Cc1ccc(/N=C(\NN)Nc2ccccc2)c(F)c1.
What is the InChIKey of 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine?
The InChIKey is SECBFWLUGFSSAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN4/c1-10-7-8-13(12(15)9-10)18-14(19-16)17-11-5-3-2-4-6-11/h2-9H,16H2,1H3,(H2,17,18,19).
What are the key properties of 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine?
1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine has a molecular weight of 258.30 g/mol, XLogP of 2.70, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-(2-fluoro-4-methylphenyl)-3-phenylguanidine is sourced from PubChem (CID 116512637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).