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

C14H16F5N5 — CID 153463000

IUPAC3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F5N5/c15-13(16)4-5-24(12(21)22)10(13)11(20)23-7-8-2-1-3-9(6-8)14(17,18)19/h1-3,6,10H,4-5,7H2,(H2,20,23)(H3,21,22)
InChIKeyUQHPJEAUSZOXHA-UHFFFAOYSA-N
MW349.31 g/mol
LogP2.17
Rot. Bonds3

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

3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide (PubChem CID 153463000) has the molecular formula C14H16F5N5 and a molecular weight of 349.31 g/mol. Its IUPAC name is 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
PubChem CID153463000
Molecular FormulaC14H16F5N5
Molecular Weight349.31 g/mol
Exact Mass349.13
IUPAC Name3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F5N5/c15-13(16)4-5-24(12(21)22)10(13)11(20)23-7-8-2-1-3-9(6-8)14(17,18)19/h1-3,6,10H,4-5,7H2,(H2,20,23)(H3,21,22)
InChIKeyUQHPJEAUSZOXHA-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'}

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Related Compounds

(5S)-5-[4-[(4S)-4-butyl-3-heptyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
CID 118735441
(5S)-5-[4-(2-amino-4,5-dihydroimidazol-1-yl)butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
CID 145962974
(5S)-1-[2-[3,5-bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 16682614
(5S)-5-[4-(3-heptyl-2-iminoimidazolidin-1-yl)butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
CID 145954483
1-[2-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-5-phenyl-4,5-dihydroimidazol-2-amine
CID 73307602
4,5-dihydro-1H-imidazol-2-yl-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 19889729
(2,3-Dimethylphenyl)-[1-(2,2,2-trifluoroethyl)-4,5-dihydroimidazol-2-yl]methanamine;hydrochloride
CID 19889744
1-Ethyl-5-[3-(trifluoromethyl)phenyl]-4,5-dihydroimidazol-2-amine
CID 20353175
1,3-Bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine
CID 24752054
2-[1-Benzyl-5-imino-3-(trifluoromethyl)pyrrolidin-2-yl]ethanamine
CID 57099842
CID 78321568
CID 78321568
(5S)-5-[4-[(4S)-4-butyl-3-hexyl-2-iminoimidazolidin-1-yl]butyl]-1-[2-[3-(trifluoromethyl)phenyl]ethyl]-4,5-dihydroimidazol-2-amine
CID 118341957

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide (CID 153463000) is 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
The InChIKey is UQHPJEAUSZOXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F5N5/c15-13(16)4-5-24(12(21)22)10(13)11(20)23-7-8-2-1-3-9(6-8)14(17,18)19/h1-3,6,10H,4-5,7H2,(H2,20,23)(H3,21,22).
What are the key properties of 3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide?
3,3-difluoro-2-N'-[[3-(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'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 153463000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).