1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C16H24F3N3 — CID 111466134

IUPAC1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCC(F)(F)F
InChIInChI=1S/C16H24F3N3/c1-3-4-10-20-15(21-11-9-16(17,18)19)22-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyOBSZGHXPUOQZIG-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.78
Rot. Bonds7

About 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111466134) has the molecular formula C16H24F3N3 and a molecular weight of 315.38 g/mol. Its IUPAC name is 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111466134
Molecular FormulaC16H24F3N3
Molecular Weight315.38 g/mol
Exact Mass315.19
IUPAC Name1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCCCN/C(=N\Cc1ccc(C)cc1)NCCC(F)(F)F
InChIInChI=1S/C16H24F3N3/c1-3-4-10-20-15(21-11-9-16(17,18)19)22-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,20,21,22)
InChIKeyOBSZGHXPUOQZIG-UHFFFAOYSA-N
XLogP3.78
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-butyl-3-[(3-methyloxetan-3-yl)methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111122367
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109474497
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111037904
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474496
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-pyridin-3-ylethyl)guanidine;hydroiodide
CID 111043145
1-butyl-2-[(4-chlorophenyl)methyl]-3-ethylguanidine
CID 111131622
1-butyl-3-[4-(2-methylimidazol-1-yl)butyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111464850

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 111466134) is 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCCCN/C(=N\Cc1ccc(C)cc1)NCCC(F)(F)F.
What is the InChIKey of 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is OBSZGHXPUOQZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N3/c1-3-4-10-20-15(21-11-9-16(17,18)19)22-12-14-7-5-13(2)6-8-14/h5-8H,3-4,9-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 315.38 g/mol, XLogP of 3.78, 7 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111466134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).