N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

C14H18F3N3O — CID 111498118

IUPACN-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1c(F)cccc1OC(F)F)N1CCCC1
InChIInChI=1S/C14H18F3N3O/c1-18-14(20-7-2-3-8-20)19-9-10-11(15)5-4-6-12(10)21-13(16)17/h4-6,13H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyDSZJXCKNVPPEIJ-UHFFFAOYSA-N
MW301.31 g/mol
LogP2.60
Rot. Bonds4

About N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide

N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 111498118) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID111498118
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC NameN-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(/NCc1c(F)cccc1OC(F)F)N1CCCC1
InChIInChI=1S/C14H18F3N3O/c1-18-14(20-7-2-3-8-20)19-9-10-11(15)5-4-6-12(10)21-13(16)17/h4-6,13H,2-3,7-9H2,1H3,(H,18,19)
InChIKeyDSZJXCKNVPPEIJ-UHFFFAOYSA-N
XLogP2.60
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 52.60
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-butan-2-yl-3-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111545326
N-[2-(2-fluorophenoxy)butyl]-N'-methylpyrrolidine-1-carboximidamide;hydroiodide
CID 111752920
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111714187
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine
CID 111714285
(2R)-N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxamide
CID 97306061
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111714308
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 71985912
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111714163
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111714151
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-2-methyl-3-[2-(3-methylbutoxy)ethyl]guanidine;hydroiodide
CID 111714414
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111714423
1-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 111714401

Frequently Asked Questions

What is the IUPAC name of N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 111498118) is N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(/NCc1c(F)cccc1OC(F)F)N1CCCC1.
What is the InChIKey of N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is DSZJXCKNVPPEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-18-14(20-7-2-3-8-20)19-9-10-11(15)5-4-6-12(10)21-13(16)17/h4-6,13H,2-3,7-9H2,1H3,(H,18,19).
What are the key properties of N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 301.31 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 111498118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).