1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine

C10H9F6N3 — CID 57036835

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F6N3/c1-19(8(17)18)7-3-5(9(11,12)13)2-6(4-7)10(14,15)16/h2-4H,1H3,(H3,17,18)
InChIKeyDXCOAXJTUKWFTI-UHFFFAOYSA-N
MW285.19 g/mol
LogP3.05
Rot. Bonds1

About 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine

1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine (PubChem CID 57036835) has the molecular formula C10H9F6N3 and a molecular weight of 285.19 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
PubChem CID57036835
Molecular FormulaC10H9F6N3
Molecular Weight285.19 g/mol
Exact Mass285.07
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H9F6N3/c1-19(8(17)18)7-3-5(9(11,12)13)2-6(4-7)10(14,15)16/h2-4H,1H3,(H3,17,18)
InChIKeyDXCOAXJTUKWFTI-UHFFFAOYSA-N
XLogP3.05
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.19
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine (CID 57036835) is 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine is [H]/N=C(\N)N(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine?
The InChIKey is DXCOAXJTUKWFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6N3/c1-19(8(17)18)7-3-5(9(11,12)13)2-6(4-7)10(14,15)16/h2-4H,1H3,(H3,17,18).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine?
1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine has a molecular weight of 285.19 g/mol, XLogP of 3.05, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine is sourced from PubChem (CID 57036835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).