3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide

C13H14F5N5O — CID 140856287

IUPAC3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F5N5O/c14-12(15)5-6-23(11(20)21)9(12)10(19)22-7-1-3-8(4-2-7)24-13(16,17)18/h1-4,9H,5-6H2,(H2,19,22)(H3,20,21)
InChIKeyFWFXKBLXEFLKAN-UHFFFAOYSA-N
MW351.28 g/mol
LogP2.18
Rot. Bonds3

About 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide

3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide (PubChem CID 140856287) has the molecular formula C13H14F5N5O and a molecular weight of 351.28 g/mol. Its IUPAC name is 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide
PubChem CID140856287
Molecular FormulaC13H14F5N5O
Molecular Weight351.28 g/mol
Exact Mass351.11
IUPAC Name3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F5N5O/c14-12(15)5-6-23(11(20)21)9(12)10(19)22-7-1-3-8(4-2-7)24-13(16,17)18/h1-4,9H,5-6H2,(H2,19,22)(H3,20,21)
InChIKeyFWFXKBLXEFLKAN-UHFFFAOYSA-N
XLogP2.18
TPSA100.72 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

4-fluoro-2-N'-[4-(trifluoromethoxy)phenyl]piperidine-1,2-dicarboximidamide;hydrochloride
CID 140856312
4,4-difluoro-2-N'-(4-methoxyphenyl)piperidine-1,2-dicarboximidamide
CID 140856327
4,4-difluoro-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123271421
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78092899
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]azetidine-1-carboximidamide;hydrochloride
CID 141426679
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]pyrrolidine-1-carboximidamide;hydrochloride
CID 171158004
3-methyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 123330653
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide;dihydrochloride
CID 142720633
N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-3,4-dihydro-1H-isoquinoline-2-carboximidamide
CID 123730024
4-methylsulfonyl-N'-[N'-[4-(trifluoromethoxy)phenyl]carbamimidoyl]piperidine-1-carboximidamide
CID 118057191
N-[4-(trifluoromethoxy)phenyl]methanimine
CID 118183095
2-[4-(trifluoromethoxy)phenoxy]ethanimidamide
CID 83396669

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide (CID 140856287) is 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide?
The InChIKey is FWFXKBLXEFLKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F5N5O/c14-12(15)5-6-23(11(20)21)9(12)10(19)22-7-1-3-8(4-2-7)24-13(16,17)18/h1-4,9H,5-6H2,(H2,19,22)(H3,20,21).
What are the key properties of 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide?
3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide has a molecular weight of 351.28 g/mol, XLogP of 2.18, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 140856287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).