3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide

C14H19F2N3O — CID 81293355

IUPAC3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C14H19F2N3O/c15-11-7-9(14(17)18)8-12(16)13(11)19-5-1-3-10(19)4-2-6-20/h7-8,10,20H,1-6H2,(H3,17,18)
InChIKeyAJRJBZSHBDSXFR-UHFFFAOYSA-N
MW283.32 g/mol
LogP1.99
Rot. Bonds5

About 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide

3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide (PubChem CID 81293355) has the molecular formula C14H19F2N3O and a molecular weight of 283.32 g/mol. Its IUPAC name is 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide.

Molecular Properties

Compound Name3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
PubChem CID81293355
Molecular FormulaC14H19F2N3O
Molecular Weight283.32 g/mol
Exact Mass283.15
IUPAC Name3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCCC2CCCO)c(F)c1
InChIInChI=1S/C14H19F2N3O/c15-11-7-9(14(17)18)8-12(16)13(11)19-5-1-3-10(19)4-2-6-20/h7-8,10,20H,1-6H2,(H3,17,18)
InChIKeyAJRJBZSHBDSXFR-UHFFFAOYSA-N
XLogP1.99
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.99
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

1-Amino-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-4-iminobutan-2-ol
CID 141961627
2-[(2S,3S)-2-methyl-1-(2,3,6-trifluoro-4-methanimidoylphenyl)pyrrolidin-3-yl]propan-2-ol
CID 143402126
3-fluoro-N'-hydroxy-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658144
3-Fluoro-4-[2-(2-hydroxyethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658248
3-Fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658273
3-Fluoro-4-[3-(hydroxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 43658339
4-[Cyclopentyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide
CID 54994037
3-fluoro-N'-hydroxy-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 54994077
3-Fluoro-4-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 54994178
3-Fluoro-4-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 54994564
3-Fluoro-4-[2-hydroxyethyl(propan-2-yl)amino]benzenecarboximidamide
CID 54995147
4-[Cyclopropyl(2-hydroxyethyl)amino]-3-fluorobenzenecarboximidamide
CID 54995197

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide?
The IUPAC name of 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide (CID 81293355) is 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide.
What is the SMILES notation for 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide?
The canonical SMILES for 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCCC2CCCO)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide?
The InChIKey is AJRJBZSHBDSXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N3O/c15-11-7-9(14(17)18)8-12(16)13(11)19-5-1-3-10(19)4-2-6-20/h7-8,10,20H,1-6H2,(H3,17,18).
What are the key properties of 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide?
3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide has a molecular weight of 283.32 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide is sourced from PubChem (CID 81293355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).