2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine

C13H8ClF12N — CID 11102269

IUPAC2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine
SMILESCc1cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(C)c1
InChIInChI=1S/C13H8ClF12N/c1-5-3-6(2)7(27-4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h3-4H,1-2H3
InChIKeyOBGVXTUCRLYCRJ-UHFFFAOYSA-N
MW441.64 g/mol
LogP6.16
Rot. Bonds6

About 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine

2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine (PubChem CID 11102269) has the molecular formula C13H8ClF12N and a molecular weight of 441.64 g/mol. Its IUPAC name is 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine.

Molecular Properties

Compound Name2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine
PubChem CID11102269
Molecular FormulaC13H8ClF12N
Molecular Weight441.64 g/mol
Exact Mass441.02
IUPAC Name2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine
SMILESCc1cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(C)c1
InChIInChI=1S/C13H8ClF12N/c1-5-3-6(2)7(27-4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h3-4H,1-2H3
InChIKeyOBGVXTUCRLYCRJ-UHFFFAOYSA-N
XLogP6.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.64
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine 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

3-fluoro-5-methyl-2-(trifluoromethyl)pyridine
CID 23568437
5-methyl-2-(trifluoromethyl)pyridin-3-amine
CID 75488647
3-bromo-5-methyl-2-(trifluoromethyl)pyridine
CID 83919393
2-(3,5-dimethyl-2-pyridinyl)-2-methylpropanenitrile
CID 127013942
2-(3-chloro-5-methyl-2-pyridinyl)-2,2-difluoroethanol
CID 90379824
2-chloro-3,5-dimethylpyridine;hydrochloride
CID 174570107
1,6-dichloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexane
CID 2736851
2-methanidyl-3,5-dimethylpyridine;yttrium
CID 59928704
carbanide;2,3,5-trimethylpyridine;yttrium
CID 161357475
2-[(3,5-dimethyl-2-pyridinyl)diselanyl]-3,5-dimethylpyridine
CID 175679349
6-(4-chloro-1,1,2,2,3,3,4,4-octafluorobutyl)pyridin-3-amine
CID 15001668
2-(5-chloro-1,1,2,2,3,3,4,4,5,5-decafluoropentyl)-8-methylpyrido[1,2-a]pyrimidin-4-one
CID 10837029

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine?
The IUPAC name of 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine (CID 11102269) is 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine.
What is the SMILES notation for 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine?
The canonical SMILES for 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine is Cc1cnc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)c(C)c1.
What is the InChIKey of 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine?
The InChIKey is OBGVXTUCRLYCRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClF12N/c1-5-3-6(2)7(27-4-5)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(14,25)26/h3-4H,1-2H3.
What are the key properties of 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine?
2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine has a molecular weight of 441.64 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-1,1,2,2,3,3,4,4,5,5,6,6-dodecafluorohexyl)-3,5-dimethylpyridine is sourced from PubChem (CID 11102269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).