1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine

C11H14F3N3 — CID 57230854

IUPAC1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc(C(F)(F)F)cc1CC
InChIInChI=1S/C11H14F3N3/c1-3-7-6-8(11(12,13)14)4-5-9(7)17(2)10(15)16/h4-6H,3H2,1-2H3,(H3,15,16)
InChIKeyXYPVJZJFHFTKGI-UHFFFAOYSA-N
MW245.25 g/mol
LogP2.60
Rot. Bonds2

About 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine

1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine (PubChem CID 57230854) has the molecular formula C11H14F3N3 and a molecular weight of 245.25 g/mol. Its IUPAC name is 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
PubChem CID57230854
Molecular FormulaC11H14F3N3
Molecular Weight245.25 g/mol
Exact Mass245.11
IUPAC Name1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine
SMILES[H]/N=C(\N)N(C)c1ccc(C(F)(F)F)cc1CC
InChIInChI=1S/C11H14F3N3/c1-3-7-6-8(11(12,13)14)4-5-9(7)17(2)10(15)16/h4-6H,3H2,1-2H3,(H3,15,16)
InChIKeyXYPVJZJFHFTKGI-UHFFFAOYSA-N
XLogP2.60
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.25
LogP ≤ 52.60
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
2-(dipropylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 43153708
2-[cyclopropyl(methyl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 43265029
2-[2-chloro-5-(trifluoromethyl)phenyl]ethanimidamide
CID 91755508
1-(4-tert-butylphenyl)-1-methylguanidine
CID 139724615
1-[2-bromo-5-(trifluoromethyl)phenyl]-3-(3-ethylphenyl)-1,3-dimethylguanidine
CID 22120129
2-(aminomethyl)-N-methyl-N-pentan-3-yl-4-(trifluoromethyl)aniline
CID 43570550
2-[2-methoxyethyl(propan-2-yl)amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 82939570
2-[methyl-[(2-methylcyclopropyl)methyl]amino]-5-(trifluoromethyl)benzenecarboximidamide
CID 63865694
2-N-[2-(aminomethyl)-4-(trifluoromethyl)phenyl]-2-N-ethyl-1-N,1-N-dimethylpropane-1,2-diamine
CID 103187678
2-(ethylamino)-5-(trifluoromethyl)benzenecarboximidamide
CID 62201411
2-(3-aminopropyl)-N,N-dimethyl-4-(trifluoromethyl)aniline
CID 115113362

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine?
The IUPAC name of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine (CID 57230854) is 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine.
What is the SMILES notation for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine?
The canonical SMILES for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine is [H]/N=C(\N)N(C)c1ccc(C(F)(F)F)cc1CC.
What is the InChIKey of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine?
The InChIKey is XYPVJZJFHFTKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3/c1-3-7-6-8(11(12,13)14)4-5-9(7)17(2)10(15)16/h4-6H,3H2,1-2H3,(H3,15,16).
What are the key properties of 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine?
1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine has a molecular weight of 245.25 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(trifluoromethyl)phenyl]-1-methylguanidine is sourced from PubChem (CID 57230854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).