(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

C12H14ClF2N — CID 135056683

IUPAC(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCl.Fc1ccc2c(c1F)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C12H13F2N.ClH/c13-11-2-1-9-8-3-7(5-15-6-8)4-10(9)12(11)14;/h1-2,7-8,15H,3-6H2;1H/t7-,8-;/m1./s1
InChIKeySCEUMVXKTWKOCD-SCLLHFNJSA-N
MW245.70 g/mol
LogP2.64
Rot. Bonds

About (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride

(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (PubChem CID 135056683) has the molecular formula C12H14ClF2N and a molecular weight of 245.70 g/mol. Its IUPAC name is (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.

Molecular Properties

Compound Name(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
PubChem CID135056683
Molecular FormulaC12H14ClF2N
Molecular Weight245.70 g/mol
Exact Mass245.08
IUPAC Name(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
SMILESCl.Fc1ccc2c(c1F)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C12H13F2N.ClH/c13-11-2-1-9-8-3-7(5-15-6-8)4-10(9)12(11)14;/h1-2,7-8,15H,3-6H2;1H/t7-,8-;/m1./s1
InChIKeySCEUMVXKTWKOCD-SCLLHFNJSA-N
XLogP2.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.70
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride with MolForge

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Related Compounds

(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 15953502
(1R)-5-methyl-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-dien-6-one
CID 11275735
(1S,9R)-5-chloro-6,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 50924071
3-(2,3-difluorophenyl)-5-methylpiperidine
CID 115502757
11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol;hydrochloride
CID 18415758
5-bromo-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene
CID 83680077
5-(difluoromethoxy)-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride
CID 18415731
(1S,9R,10R,11S)-5,6-difluorotricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-10,11-diol
CID 15953498
11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10219748
(1S,8R)-10-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 11232816
5-methyl-4,6,11-triazatricyclo[7.3.1.02,7]trideca-2,4,6-triene
CID 84662219
3-(4-fluorothiophen-3-yl)azetidine
CID 168982631

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The IUPAC name of (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride (CID 135056683) is (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride.
What is the SMILES notation for (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The canonical SMILES for (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is Cl.Fc1ccc2c(c1F)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
The InChIKey is SCEUMVXKTWKOCD-SCLLHFNJSA-N. The full InChI is InChI=1S/C12H13F2N.ClH/c13-11-2-1-9-8-3-7(5-15-6-8)4-10(9)12(11)14;/h1-2,7-8,15H,3-6H2;1H/t7-,8-;/m1./s1.
What are the key properties of (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride?
(1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride has a molecular weight of 245.70 g/mol, XLogP of 2.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-5,6-difluoro-11-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene;hydrochloride is sourced from PubChem (CID 135056683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).