1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine

C9H10F3N3O — CID 66477962

IUPAC1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(C(F)(F)F)cc1/N=C(\N)NO
InChIInChI=1S/C9H10F3N3O/c1-5-2-3-6(9(10,11)12)4-7(5)14-8(13)15-16/h2-4,16H,1H3,(H3,13,14,15)
InChIKeySNMNSSYLJVINIT-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.94
Rot. Bonds1

About 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine

1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine (PubChem CID 66477962) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
PubChem CID66477962
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine
SMILESCc1ccc(C(F)(F)F)cc1/N=C(\N)NO
InChIInChI=1S/C9H10F3N3O/c1-5-2-3-6(9(10,11)12)4-7(5)14-8(13)15-16/h2-4,16H,1H3,(H3,13,14,15)
InChIKeySNMNSSYLJVINIT-UHFFFAOYSA-N
XLogP1.94
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.94
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine (CID 66477962) is 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine is Cc1ccc(C(F)(F)F)cc1/N=C(\N)NO.
What is the InChIKey of 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
The InChIKey is SNMNSSYLJVINIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-5-2-3-6(9(10,11)12)4-7(5)14-8(13)15-16/h2-4,16H,1H3,(H3,13,14,15).
What are the key properties of 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine?
1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine has a molecular weight of 233.19 g/mol, XLogP of 1.94, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-[2-methyl-5-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 66477962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).