4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide

C15H19F2N3 — CID 82750380

IUPAC4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H19F2N3/c16-11-7-10(15(18)19)8-12(17)14(11)20-6-5-9-3-1-2-4-13(9)20/h7-9,13H,1-6H2,(H3,18,19)
InChIKeySIKYXIIXGYXDRT-UHFFFAOYSA-N
MW279.33 g/mol
LogP3.02
Rot. Bonds2

About 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide

4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide (PubChem CID 82750380) has the molecular formula C15H19F2N3 and a molecular weight of 279.33 g/mol. Its IUPAC name is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
PubChem CID82750380
Molecular FormulaC15H19F2N3
Molecular Weight279.33 g/mol
Exact Mass279.15
IUPAC Name4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC32)c(F)c1
InChIInChI=1S/C15H19F2N3/c16-11-7-10(15(18)19)8-12(17)14(11)20-6-5-9-3-1-2-4-13(9)20/h7-9,13H,1-6H2,(H3,18,19)
InChIKeySIKYXIIXGYXDRT-UHFFFAOYSA-N
XLogP3.02
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 53.02
H-Bond Donors ≤ 52
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

4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
CID 81285395
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
3,5-difluoro-4-[2-(3-hydroxypropyl)pyrrolidin-1-yl]benzenecarboximidamide
CID 81293355
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3,5-difluoroaniline
CID 54902990
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzonitrile
CID 79929567
4-(4-tert-butylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285537
3-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)pyrazine-2-carboximidamide
CID 82751031
4-[3-(dimethylamino)piperidin-1-yl]-3,5-difluorobenzenecarboximidamide
CID 81293736
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 81285670
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81294385

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide (CID 82750380) is 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC32)c(F)c1.
What is the InChIKey of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide?
The InChIKey is SIKYXIIXGYXDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N3/c16-11-7-10(15(18)19)8-12(17)14(11)20-6-5-9-3-1-2-4-13(9)20/h7-9,13H,1-6H2,(H3,18,19).
What are the key properties of 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide?
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide has a molecular weight of 279.33 g/mol, XLogP of 3.02, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 82750380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).