(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide

C9H15F2N3 — CID 129495154

IUPAC(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1C[C@H]2CCCC(F)(F)[C@H]2C1
InChIInChI=1S/C9H15F2N3/c10-9(11)3-1-2-6-4-14(8(12)13)5-7(6)9/h6-7H,1-5H2,(H3,12,13)/t6-,7+/m1/s1
InChIKeyGCZCORFCBNIOQD-RQJHMYQMSA-N
MW203.24 g/mol
LogP1.25
Rot. Bonds

About (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide

(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide (PubChem CID 129495154) has the molecular formula C9H15F2N3 and a molecular weight of 203.24 g/mol. Its IUPAC name is (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide.

Molecular Properties

Compound Name(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide
PubChem CID129495154
Molecular FormulaC9H15F2N3
Molecular Weight203.24 g/mol
Exact Mass203.12
IUPAC Name(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide
SMILES[H]/N=C(\N)N1C[C@H]2CCCC(F)(F)[C@H]2C1
InChIInChI=1S/C9H15F2N3/c10-9(11)3-1-2-6-4-14(8(12)13)5-7(6)9/h6-7H,1-5H2,(H3,12,13)/t6-,7+/m1/s1
InChIKeyGCZCORFCBNIOQD-RQJHMYQMSA-N
XLogP1.25
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498325
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-aminopropan-1-one
CID 129498328
1-[(3aS,7aS)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-(methylamino)ethanone
CID 129497455
2-[(3aR,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-N'-hydroxyethanimidamide
CID 129497515
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanol
CID 121215379
2-(7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)ethanamine
CID 121201923
3,3-difluoropyrrolidine-1-carboximidamide
CID 121200791
(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine-5-carboximidamide
CID 129498943
1-[(3aS,6aR)-4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-3-aminopropan-1-one
CID 129494748
(3S)-3-fluoropyrrolidine-1-carboximidamide
CID 129494117
(1S,5S)-6-methoxy-3-azabicyclo[3.1.1]heptane-3-carboximidamide
CID 129495415
(1R,6S)-2,2-difluorobicyclo[4.1.0]heptane
CID 163491628

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide?
The IUPAC name of (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide (CID 129495154) is (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide.
What is the SMILES notation for (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide?
The canonical SMILES for (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide is [H]/N=C(\N)N1C[C@H]2CCCC(F)(F)[C@H]2C1.
What is the InChIKey of (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide?
The InChIKey is GCZCORFCBNIOQD-RQJHMYQMSA-N. The full InChI is InChI=1S/C9H15F2N3/c10-9(11)3-1-2-6-4-14(8(12)13)5-7(6)9/h6-7H,1-5H2,(H3,12,13)/t6-,7+/m1/s1.
What are the key properties of (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide?
(3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide has a molecular weight of 203.24 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-7,7-difluoro-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboximidamide is sourced from PubChem (CID 129495154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).