2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

C12H11F6N5O — CID 168605555

IUPAC2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCC(=O)c1c(/N=C(\N)N=C(N)N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H11F6N5O/c1-4(24)8-6(12(16,17)18)2-5(11(13,14)15)3-7(8)22-10(21)23-9(19)20/h2-3H,1H3,(H6,19,20,21,22,23)
InChIKeyANLVPXUPFVQAED-UHFFFAOYSA-N
MW355.24 g/mol
LogP2.15
Rot. Bonds2

About 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine

2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (PubChem CID 168605555) has the molecular formula C12H11F6N5O and a molecular weight of 355.24 g/mol. Its IUPAC name is 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.

Molecular Properties

Compound Name2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
PubChem CID168605555
Molecular FormulaC12H11F6N5O
Molecular Weight355.24 g/mol
Exact Mass355.09
IUPAC Name2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine
SMILESCC(=O)c1c(/N=C(\N)N=C(N)N)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H11F6N5O/c1-4(24)8-6(12(16,17)18)2-5(11(13,14)15)3-7(8)22-10(21)23-9(19)20/h2-3H,1H3,(H6,19,20,21,22,23)
InChIKeyANLVPXUPFVQAED-UHFFFAOYSA-N
XLogP2.15
TPSA119.85 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.24
LogP ≤ 52.15
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The IUPAC name of 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine (CID 168605555) is 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine.
What is the SMILES notation for 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The canonical SMILES for 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is CC(=O)c1c(/N=C(\N)N=C(N)N)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
The InChIKey is ANLVPXUPFVQAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6N5O/c1-4(24)8-6(12(16,17)18)2-5(11(13,14)15)3-7(8)22-10(21)23-9(19)20/h2-3H,1H3,(H6,19,20,21,22,23).
What are the key properties of 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine?
2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine has a molecular weight of 355.24 g/mol, XLogP of 2.15, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-acetyl-3,5-bis(trifluoromethyl)phenyl]-1-(diaminomethylidene)guanidine is sourced from PubChem (CID 168605555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).