2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C15H18F3N3 — CID 111823147

IUPAC2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCC(C)C/N=C(\N)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-9-3-4-12-5-7-13(8-6-12)15(16,17)18/h5-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyUGRVSFTXRMQJNU-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.62
Rot. Bonds3

About 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111823147) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111823147
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCC(C)C/N=C(\N)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-9-3-4-12-5-7-13(8-6-12)15(16,17)18/h5-8,11H,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyUGRVSFTXRMQJNU-UHFFFAOYSA-N
XLogP2.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823185
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378704
2-amino-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 114777631
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111823168
(2S)-2-methyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynylamino]butanamide
CID 97095399
1-ethyl-2-(4-methylsulfanylbutyl)-3-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 136926456
N-[3-[4-(dimethylamino)phenyl]prop-2-ynyl]-4-(trifluoromethyl)benzamide
CID 90551871
N-(3-phenylprop-2-ynyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51332685
1-pent-1-ynyl-4-(trifluoromethyl)benzene
CID 68880068
1-prop-2-enoyl-N-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-4-carboxamide
CID 166411027
1-(trifluoromethyl)-4-[2-[4-[2-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]ethynyl]phenyl]ethynyl]benzene
CID 86099970

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111823147) is 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CC(C)C/N=C(\N)NCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is UGRVSFTXRMQJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-9-3-4-12-5-7-13(8-6-12)15(16,17)18/h5-8,11H,9-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 297.32 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111823147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).