2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine

C18H21F3N4 — CID 155813688

IUPAC2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine
SMILESCC(C)(CC/N=C(\N)Nc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4/c1-17(2,13-6-8-14(9-7-13)18(19,20)21)10-12-24-16(22)25-15-5-3-4-11-23-15/h3-9,11H,10,12H2,1-2H3,(H3,22,23,24,25)
InChIKeyVDMCKISEBKIKBO-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.19
Rot. Bonds5

About 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine

2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine (PubChem CID 155813688) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine.

Molecular Properties

Compound Name2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine
PubChem CID155813688
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine
SMILESCC(C)(CC/N=C(\N)Nc1ccccn1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H21F3N4/c1-17(2,13-6-8-14(9-7-13)18(19,20)21)10-12-24-16(22)25-15-5-3-4-11-23-15/h3-9,11H,10,12H2,1-2H3,(H3,22,23,24,25)
InChIKeyVDMCKISEBKIKBO-UHFFFAOYSA-N
XLogP4.19
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.19
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine?
The IUPAC name of 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine (CID 155813688) is 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine.
What is the SMILES notation for 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine?
The canonical SMILES for 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine is CC(C)(CC/N=C(\N)Nc1ccccn1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine?
The InChIKey is VDMCKISEBKIKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-17(2,13-6-8-14(9-7-13)18(19,20)21)10-12-24-16(22)25-15-5-3-4-11-23-15/h3-9,11H,10,12H2,1-2H3,(H3,22,23,24,25).
What are the key properties of 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine?
2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine has a molecular weight of 350.39 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-3-[4-(trifluoromethyl)phenyl]butyl]-1-pyridin-2-ylguanidine is sourced from PubChem (CID 155813688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).