1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

C12H16F3N3 — CID 66476623

IUPAC1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCc1ccc(C(F)(F)F)cc1N/C(N)=N/C(C)C
InChIInChI=1S/C12H16F3N3/c1-7(2)17-11(16)18-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H3,16,17,18)
InChIKeyFCNSTFDEZVFOLR-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.15
Rot. Bonds2

About 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine

1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (PubChem CID 66476623) has the molecular formula C12H16F3N3 and a molecular weight of 259.28 g/mol. Its IUPAC name is 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.

Molecular Properties

Compound Name1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
PubChem CID66476623
Molecular FormulaC12H16F3N3
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
SMILESCc1ccc(C(F)(F)F)cc1N/C(N)=N/C(C)C
InChIInChI=1S/C12H16F3N3/c1-7(2)17-11(16)18-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H3,16,17,18)
InChIKeyFCNSTFDEZVFOLR-UHFFFAOYSA-N
XLogP3.15
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.15
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'}

Analyze 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-methyl-5-(trifluoromethyl)phenyl]-3-propan-2-ylthiourea
CID 115669217
1-[4-chloro-2-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine
CID 55068877
(2S)-1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 106932273
1-[2-methyl-5-(trifluoromethyl)anilino]propan-2-ol
CID 66479358
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
(2S)-2-amino-3-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 66475643
2-methyl-N-[2-methyl-5-(trifluoromethyl)phenyl]prop-2-enamide
CID 143016974
N-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-yloxyacetamide
CID 112696057
(2R)-2-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]pentanamide
CID 103794824
2-methyl-N-oxido-5-(trifluoromethyl)aniline
CID 176656270
3-amino-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119280151
4-fluoro-N-[2-methyl-5-(trifluoromethyl)phenyl]benzamide
CID 66480354

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The IUPAC name of 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine (CID 66476623) is 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine.
What is the SMILES notation for 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The canonical SMILES for 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is Cc1ccc(C(F)(F)F)cc1N/C(N)=N/C(C)C.
What is the InChIKey of 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
The InChIKey is FCNSTFDEZVFOLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-7(2)17-11(16)18-10-6-9(12(13,14)15)5-4-8(10)3/h4-7H,1-3H3,(H3,16,17,18).
What are the key properties of 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine?
1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine has a molecular weight of 259.28 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-5-(trifluoromethyl)phenyl]-2-propan-2-ylguanidine is sourced from PubChem (CID 66476623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).