4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide

C16H21F2N3 — CID 81285395

IUPAC4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H21F2N3/c17-13-7-12(16(19)20)8-14(18)15(13)21-6-5-10-3-1-2-4-11(10)9-21/h7-8,10-11H,1-6,9H2,(H3,19,20)
InChIKeyTYJLOQULDZGNEH-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.27
Rot. Bonds2

About 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide

4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide (PubChem CID 81285395) has the molecular formula C16H21F2N3 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide.

Molecular Properties

Compound Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
PubChem CID81285395
Molecular FormulaC16H21F2N3
Molecular Weight293.36 g/mol
Exact Mass293.17
IUPAC Name4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC3C2)c(F)c1
InChIInChI=1S/C16H21F2N3/c17-13-7-12(16(19)20)8-14(18)15(13)21-6-5-10-3-1-2-4-11(10)9-21/h7-8,10-11H,1-6,9H2,(H3,19,20)
InChIKeyTYJLOQULDZGNEH-UHFFFAOYSA-N
XLogP3.27
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.27
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-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3,5-difluorobenzenecarboximidamide
CID 82750380
3,5-difluoro-4-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)benzenecarboximidamide
CID 81285670
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285524
4-[3-(dimethylamino)piperidin-1-yl]-3,5-difluorobenzenecarboximidamide
CID 81293736
4-(4-tert-butylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81285537
3,5-difluoro-4-[4-(methoxymethyl)piperidin-1-yl]benzenecarboximidamide
CID 81294206
3,5-difluoro-4-(1,4-thiazepan-4-yl)benzenecarboximidamide
CID 81294385
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3,5-difluorobenzenecarbothioamide
CID 115559950
3,5-difluoro-4-(1-oxo-1,4-thiazinan-4-yl)benzenecarboximidamide
CID 81294670
4-(2-ethylpiperidin-1-yl)-3,5-difluorobenzenecarboximidamide
CID 81293713
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-4,6-dimethylpyridine-3-carboximidamide
CID 61177113
3,5-difluoro-4-(4-propylpiperazin-1-yl)benzenecarboximidamide
CID 81293618

Frequently Asked Questions

What is the IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide?
The IUPAC name of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide (CID 81285395) is 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide.
What is the SMILES notation for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide?
The canonical SMILES for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide is [H]/N=C(\N)c1cc(F)c(N2CCC3CCCCC3C2)c(F)c1.
What is the InChIKey of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide?
The InChIKey is TYJLOQULDZGNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3/c17-13-7-12(16(19)20)8-14(18)15(13)21-6-5-10-3-1-2-4-11(10)9-21/h7-8,10-11H,1-6,9H2,(H3,19,20).
What are the key properties of 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide?
4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide has a molecular weight of 293.36 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3,5-difluorobenzenecarboximidamide is sourced from PubChem (CID 81285395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).