(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride

C9H16ClF2N — CID 155822383

IUPAC(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride
SMILESCl.FC1(F)CN[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H15F2N.ClH/c10-9(11)5-7-3-1-2-4-8(7)12-6-9;/h7-8,12H,1-6H2;1H/t7-,8+;/m0./s1
InChIKeyVHGZOHQQVSLYCO-KZYPOYLOSA-N
MW211.68 g/mol
LogP2.60
Rot. Bonds

About (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride

(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride (PubChem CID 155822383) has the molecular formula C9H16ClF2N and a molecular weight of 211.68 g/mol. Its IUPAC name is (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride.

Molecular Properties

Compound Name(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride
PubChem CID155822383
Molecular FormulaC9H16ClF2N
Molecular Weight211.68 g/mol
Exact Mass211.09
IUPAC Name(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride
SMILESCl.FC1(F)CN[C@@H]2CCCC[C@H]2C1
InChIInChI=1S/C9H15F2N.ClH/c10-9(11)5-7-3-1-2-4-8(7)12-6-9;/h7-8,12H,1-6H2;1H/t7-,8+;/m0./s1
InChIKeyVHGZOHQQVSLYCO-KZYPOYLOSA-N
XLogP2.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-cyclopropyl-4,4-difluoropyrrolidine;hydrochloride
CID 115016605
2-(3,3-difluorocyclobutyl)azepane
CID 130834422
(4aR,8aS)-3,3-dimethyl-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;sulfane
CID 159381950
(4aR,7aS)-3,3-dimethyl-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine
CID 160776877
4,4-difluoropyrrolidin-2-ol
CID 142198674
2-cyclopentyl-4,4-dimethylpyrrolidine
CID 138485504
(4aS,8aS)-7,7-difluoro-2,3,4,4a,5,6,8,8a-octahydro-1H-naphthalene
CID 162534781
2-cycloheptylpiperidine;hydrochloride
CID 115030388
2-cycloheptylpyrrolidine;hydrochloride
CID 115023231
3-methyl-3-propan-2-yl-2,5,5a,6,7,8,9,9a-octahydro-1H-benzo[e][1,4]oxazepine
CID 106364391
2-(3-cyclopentyl-2,2-difluorocyclopropyl)pyrrolidine
CID 126845474
2-cyclopentylpyrrolidine
CID 4031549

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride?
The IUPAC name of (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride (CID 155822383) is (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride.
What is the SMILES notation for (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride?
The canonical SMILES for (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride is Cl.FC1(F)CN[C@@H]2CCCC[C@H]2C1.
What is the InChIKey of (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride?
The InChIKey is VHGZOHQQVSLYCO-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H15F2N.ClH/c10-9(11)5-7-3-1-2-4-8(7)12-6-9;/h7-8,12H,1-6H2;1H/t7-,8+;/m0./s1.
What are the key properties of (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride?
(4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride has a molecular weight of 211.68 g/mol, XLogP of 2.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-3,3-difluoro-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoline;hydrochloride is sourced from PubChem (CID 155822383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).