[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium

C10H18F2N+ — CID 23237475

IUPAC[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium
SMILES[NH3+][C@H]1CC[C@@H]2CC(F)(F)CC[C@H]2C1
InChIInChI=1S/C10H17F2N/c11-10(12)4-3-7-5-9(13)2-1-8(7)6-10/h7-9H,1-6,13H2/p+1/t7-,8+,9-/m0/s1
InChIKeyOQTVWMWDIUGGKF-YIZRAAEISA-O
MW190.26 g/mol
LogP1.83
Rot. Bonds

About [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium

[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium (PubChem CID 23237475) has the molecular formula C10H18F2N+ and a molecular weight of 190.26 g/mol. Its IUPAC name is [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium.

Molecular Properties

Compound Name[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium
PubChem CID23237475
Molecular FormulaC10H18F2N+
Molecular Weight190.26 g/mol
Exact Mass190.14
IUPAC Name[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium
SMILES[NH3+][C@H]1CC[C@@H]2CC(F)(F)CC[C@H]2C1
InChIInChI=1S/C10H17F2N/c11-10(12)4-3-7-5-9(13)2-1-8(7)6-10/h7-9H,1-6,13H2/p+1/t7-,8+,9-/m0/s1
InChIKeyOQTVWMWDIUGGKF-YIZRAAEISA-O
XLogP1.83
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium?
The IUPAC name of [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium (CID 23237475) is [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium.
What is the SMILES notation for [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium?
The canonical SMILES for [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium is [NH3+][C@H]1CC[C@@H]2CC(F)(F)CC[C@H]2C1.
What is the InChIKey of [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium?
The InChIKey is OQTVWMWDIUGGKF-YIZRAAEISA-O. The full InChI is InChI=1S/C10H17F2N/c11-10(12)4-3-7-5-9(13)2-1-8(7)6-10/h7-9H,1-6,13H2/p+1/t7-,8+,9-/m0/s1.
What are the key properties of [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium?
[(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium has a molecular weight of 190.26 g/mol, XLogP of 1.83, 0 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8aS)-6,6-difluoro-2,3,4,4a,5,7,8,8a-octahydro-1H-naphthalen-2-yl]azanium is sourced from PubChem (CID 23237475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).