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

C14H16F5N5 — CID 153462997

IUPAC3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F5N5/c15-13(16)5-6-24(12(21)22)10(13)11(20)23-7-8-1-3-9(4-2-8)14(17,18)19/h1-4,10H,5-7H2,(H2,20,23)(H3,21,22)
InChIKeyOTIXKXNVGSCJLM-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.17
Rot. Bonds3

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

3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide (PubChem CID 153462997) has the molecular formula C14H16F5N5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
PubChem CID153462997
Molecular FormulaC14H16F5N5
Molecular Weight349.31 g/mol
Exact Mass349.13
IUPAC Name3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H16F5N5/c15-13(16)5-6-24(12(21)22)10(13)11(20)23-7-8-1-3-9(4-2-8)14(17,18)19/h1-4,10H,5-7H2,(H2,20,23)(H3,21,22)
InChIKeyOTIXKXNVGSCJLM-UHFFFAOYSA-N
XLogP2.17
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.31
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(Pyrrolidin-1-yl)propyl]-N'-{[4-(trifluoromethyl)phenyl]methyl}guanidine
CID 9799197
N-cyclopentyl-6-[4-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyrazin-5-amine
CID 23624338
5-methyl-2-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1H-imidazole
CID 21565152
1-(3-Pyrrolidin-1-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;dihydrochloride
CID 22500411
2-[1-Benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
CID 57099842
2-[2-Pyrrolidin-1-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 59851603
CID 71513640
CID 71513640
N'-[N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]pyrrolidine-1-carboximidamide
CID 78093562
CID 78321251
CID 78321251
CID 122662847
CID 122662847
CID 122662852
CID 122662852
CID 123284839
CID 123284839

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide (CID 153462997) is 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The InChIKey is OTIXKXNVGSCJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N5/c15-13(16)5-6-24(12(21)22)10(13)11(20)23-7-8-1-3-9(4-2-8)14(17,18)19/h1-4,10H,5-7H2,(H2,20,23)(H3,21,22).
What are the key properties of 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide has a molecular weight of 349.31 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 153462997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).