1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

C9H10F3N3O — CID 123341497

IUPAC1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILES[H]/N=C(\N)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H10F3N3O/c1-15(8(13)14)6-3-2-4-7(5-6)16-9(10,11)12/h2-5H,1H3,(H3,13,14)
InChIKeyOXSFOHKYTGNRPD-UHFFFAOYSA-N
MW233.19 g/mol
LogP1.91
Rot. Bonds2

About 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 123341497) has the molecular formula C9H10F3N3O and a molecular weight of 233.19 g/mol. Its IUPAC name is 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID123341497
Molecular FormulaC9H10F3N3O
Molecular Weight233.19 g/mol
Exact Mass233.08
IUPAC Name1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILES[H]/N=C(\N)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C9H10F3N3O/c1-15(8(13)14)6-3-2-4-7(5-6)16-9(10,11)12/h2-5H,1H3,(H3,13,14)
InChIKeyOXSFOHKYTGNRPD-UHFFFAOYSA-N
XLogP1.91
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.19
LogP ≤ 51.91
H-Bond Donors ≤ 52
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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Related Compounds

1-(3-ethylphenyl)-1-methylguanidine
CID 19009787
1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
CID 57036835
2-(2-bromo-5-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 10597974
N-butan-2-yl-N-methyl-3-(trifluoromethoxy)aniline
CID 142120917
1-[(Z)-2-chlorobut-2-enyl]-1-[3-(trifluoromethoxy)phenyl]thiourea
CID 21480066
3,3,3-trifluoro-2-[(3-methoxy-N-methylanilino)methyl]propanimidamide
CID 103370690
4-[N-methyl-3-(trifluoromethoxy)anilino]butanoic acid
CID 119135300
ethane;3-(trifluoromethoxy)phenol
CID 143201974
3-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
CID 38205833
N-pentan-3-yl-N-[3-(trifluoromethoxy)phenyl]propanamide
CID 142120433
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
2,2,2-trifluoro-N-(3-methoxyphenyl)-N-methylacetamide
CID 64593233

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 123341497) is 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is [H]/N=C(\N)N(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is OXSFOHKYTGNRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N3O/c1-15(8(13)14)6-3-2-4-7(5-6)16-9(10,11)12/h2-5H,1H3,(H3,13,14).
What are the key properties of 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 233.19 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 123341497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).