1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine

C9H9F4N3 — CID 57290814

IUPAC1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H9F4N3/c1-16(8(14)15)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15)
InChIKeyWZDRZWKGWQPQHI-UHFFFAOYSA-N
MW235.18 g/mol
LogP2.17
Rot. Bonds1

About 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine

1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine (PubChem CID 57290814) has the molecular formula C9H9F4N3 and a molecular weight of 235.18 g/mol. Its IUPAC name is 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine
PubChem CID57290814
Molecular FormulaC9H9F4N3
Molecular Weight235.18 g/mol
Exact Mass235.07
IUPAC Name1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1c(F)cccc1C(F)(F)F
InChIInChI=1S/C9H9F4N3/c1-16(8(14)15)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15)
InChIKeyWZDRZWKGWQPQHI-UHFFFAOYSA-N
XLogP2.17
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.18
LogP ≤ 52.17
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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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-1-methylguanidine
CID 57036835
1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
CID 123341497
2-[2-(dimethylamino)-3-fluorophenyl]propan-2-ol
CID 117113926
2-(trifluoromethyl)benzenecarboximidamide
CID 3266509
1-(4-tert-butylphenyl)-1-methylguanidine
CID 139724615
2-(trifluoromethyl)benzenecarboximidamide;hydrochloride
CID 42614308
1-pyrimidin-5-yl-1-[2-(trifluoromethyl)phenyl]guanidine
CID 130356425
1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
CID 57230854
N-carbamimidoyl-N-[(E)-[2-chloro-6-(trifluoromethyl)phenyl]methylideneamino]acetamide
CID 146217334
carbanide;1-[2-fluoro-6-(trifluoromethyl)phenyl]ethanone;tungsten
CID 158241209
2-fluoro-N'-hydroxy-6-(trifluoromethyl)benzenecarboximidamide
CID 15452050
2-chloro-N,N-dimethyl-6-(trifluoromethyl)aniline
CID 143122342

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine?
The IUPAC name of 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine (CID 57290814) is 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine.
What is the SMILES notation for 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine?
The canonical SMILES for 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine is [H]/N=C(\N)N(C)c1c(F)cccc1C(F)(F)F.
What is the InChIKey of 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine?
The InChIKey is WZDRZWKGWQPQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N3/c1-16(8(14)15)7-5(9(11,12)13)3-2-4-6(7)10/h2-4H,1H3,(H3,14,15).
What are the key properties of 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine?
1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine has a molecular weight of 235.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methylguanidine is sourced from PubChem (CID 57290814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).