2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide

C12H14BrF2N5 — CID 140856302

IUPAC2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccccc1Br
InChIInChI=1S/C12H14BrF2N5/c13-7-3-1-2-4-8(7)19-10(16)9-12(14,15)5-6-20(9)11(17)18/h1-4,9H,5-6H2,(H2,16,19)(H3,17,18)
InChIKeyMFUVVKPOKBMMJU-UHFFFAOYSA-N
MW346.18 g/mol
LogP2.04
Rot. Bonds2

About 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide

2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide (PubChem CID 140856302) has the molecular formula C12H14BrF2N5 and a molecular weight of 346.18 g/mol. Its IUPAC name is 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide
PubChem CID140856302
Molecular FormulaC12H14BrF2N5
Molecular Weight346.18 g/mol
Exact Mass345.04
IUPAC Name2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccccc1Br
InChIInChI=1S/C12H14BrF2N5/c13-7-3-1-2-4-8(7)19-10(16)9-12(14,15)5-6-20(9)11(17)18/h1-4,9H,5-6H2,(H2,16,19)(H3,17,18)
InChIKeyMFUVVKPOKBMMJU-UHFFFAOYSA-N
XLogP2.04
TPSA91.49 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.18
LogP ≤ 52.04
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

3,3-difluoro-2-N'-[4-(trifluoromethoxy)phenyl]pyrrolidine-1,2-dicarboximidamide
CID 140856287
4,4-difluoro-2-N'-(4-methoxyphenyl)piperidine-1,2-dicarboximidamide
CID 140856327
2-N'-cyclopropyl-4,4-difluoropiperidine-1,2-dicarboximidamide;hydrochloride
CID 140856266
2-(2-bromophenyl)-1-hydroxyguanidine
CID 62482676
1-methyl-1,3-dihydroisoindole-2-carboximidamide
CID 175465604
3,3-difluoropyrrolidine-1-carboximidamide
CID 121200791
(2R)-2-methylazetidine-1-carboximidamide
CID 146189041
N-(2-bromophenyl)-1,1,1-trifluoropropan-2-imine
CID 102273309
4-fluoro-2-N'-[4-(trifluoromethoxy)phenyl]piperidine-1,2-dicarboximidamide;hydrochloride
CID 140856312
4-methyl-2,3-dihydroquinoxaline-1-carboximidamide
CID 63776820
1-(2-bromobenzoyl)-N'-hydroxypiperidine-2-carboximidamide
CID 77041349
2-methylpyrrolidine-1-carboximidamide
CID 60974504

Frequently Asked Questions

What is the IUPAC name of 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide (CID 140856302) is 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCC(F)(F)C1/C(N)=N/c1ccccc1Br.
What is the InChIKey of 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
The InChIKey is MFUVVKPOKBMMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF2N5/c13-7-3-1-2-4-8(7)19-10(16)9-12(14,15)5-6-20(9)11(17)18/h1-4,9H,5-6H2,(H2,16,19)(H3,17,18).
What are the key properties of 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide?
2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide has a molecular weight of 346.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-(2-bromophenyl)-3,3-difluoropyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 140856302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).