1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine

C20H22F4N4 — CID 162589141

IUPAC1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine
SMILESCCN(/C(N)=N/c1cccc(C(F)(F)F)c1F)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C20H22F4N4/c1-2-28(15-12-27(13-15)11-14-7-4-3-5-8-14)19(25)26-17-10-6-9-16(18(17)21)20(22,23)24/h3-10,15H,2,11-13H2,1H3,(H2,25,26)
InChIKeyMSUOEIDONSDZFY-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.00
Rot. Bonds5

About 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine

1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine (PubChem CID 162589141) has the molecular formula C20H22F4N4 and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine
PubChem CID162589141
Molecular FormulaC20H22F4N4
Molecular Weight394.42 g/mol
Exact Mass394.18
IUPAC Name1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine
SMILESCCN(/C(N)=N/c1cccc(C(F)(F)F)c1F)C1CN(Cc2ccccc2)C1
InChIInChI=1S/C20H22F4N4/c1-2-28(15-12-27(13-15)11-14-7-4-3-5-8-14)19(25)26-17-10-6-9-16(18(17)21)20(22,23)24/h3-10,15H,2,11-13H2,1H3,(H2,25,26)
InChIKeyMSUOEIDONSDZFY-UHFFFAOYSA-N
XLogP4.00
TPSA44.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
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-(1-benzylazetidin-3-yl)-1-ethyl-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea;hydrochloride
CID 67173732
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 66828753
N-(1-benzylazetidin-3-yl)-N-methylacetamide
CID 141369183
2-amino-N-[(3S)-1-benzylpiperidin-3-yl]-N-ethylacetamide
CID 66565211
N'-(1-benzylpiperidin-3-yl)-N'-ethylethane-1,2-diamine
CID 66565091
1-(1-benzylpyrrolidin-3-yl)-1-ethyl-3-[(4-fluorophenyl)methyl]urea
CID 53234558
(3aR,9bR)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 11560014
(3aS,9bS)-2-benzyl-6-(trifluoromethyl)-3,3a,5,9b-tetrahydro-1H-pyrrolo[3,4-c]quinolin-4-one
CID 69059901
N-benzyl-N-ethyl-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-4-amine
CID 1329756
(1S,2R)-1-amino-1-[2-fluoro-3-(trifluoromethyl)phenyl]-3-phenylpropan-2-ol;hydrochloride
CID 171269091

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine (CID 162589141) is 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine is CCN(/C(N)=N/c1cccc(C(F)(F)F)c1F)C1CN(Cc2ccccc2)C1.
What is the InChIKey of 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is MSUOEIDONSDZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F4N4/c1-2-28(15-12-27(13-15)11-14-7-4-3-5-8-14)19(25)26-17-10-6-9-16(18(17)21)20(22,23)24/h3-10,15H,2,11-13H2,1H3,(H2,25,26).
What are the key properties of 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine?
1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 394.42 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylazetidin-3-yl)-1-ethyl-2-[2-fluoro-3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 162589141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).