1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C15H19F5N4 — CID 111995211

IUPAC1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F5N4/c1-21-14(22-6-5-15(18,19)20)23-11-4-7-24(9-11)13-3-2-10(16)8-12(13)17/h2-3,8,11H,4-7,9H2,1H3,(H2,21,22,23)
InChIKeyFTIJERQDVJRHLZ-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.66
Rot. Bonds4

About 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111995211) has the molecular formula C15H19F5N4 and a molecular weight of 350.34 g/mol. Its IUPAC name is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID111995211
Molecular FormulaC15H19F5N4
Molecular Weight350.34 g/mol
Exact Mass350.15
IUPAC Name1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESC/N=C(\NCCC(F)(F)F)NC1CCN(c2ccc(F)cc2F)C1
InChIInChI=1S/C15H19F5N4/c1-21-14(22-6-5-15(18,19)20)23-11-4-7-24(9-11)13-3-2-10(16)8-12(13)17/h2-3,8,11H,4-7,9H2,1H3,(H2,21,22,23)
InChIKeyFTIJERQDVJRHLZ-UHFFFAOYSA-N
XLogP2.66
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.66
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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Related Compounds

1-[2-(diethylamino)ethyl]-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111921217
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 111920409
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111920690
1-(3-butoxypropyl)-3-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methylguanidine
CID 111920595
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-[methyl(propan-2-yl)amino]ethyl]guanidine;hydroiodide
CID 111920718
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-methylguanidine
CID 111920751
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-3-[2-[ethyl(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
CID 111920282
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111920246
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methyl-1,4-diazepan-1-yl)propyl]guanidine
CID 111921223
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111921094
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111920882
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-[3-(4-methylpyrazol-1-yl)propyl]guanidine
CID 111920743

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 111995211) is 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is C/N=C(\NCCC(F)(F)F)NC1CCN(c2ccc(F)cc2F)C1.
What is the InChIKey of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is FTIJERQDVJRHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F5N4/c1-21-14(22-6-5-15(18,19)20)23-11-4-7-24(9-11)13-3-2-10(16)8-12(13)17/h2-3,8,11H,4-7,9H2,1H3,(H2,21,22,23).
What are the key properties of 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 350.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,4-difluorophenyl)pyrrolidin-3-yl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111995211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).