3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine

C14H21Cl2N — CID 112655993

IUPAC3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
SMILESCC(CC(Cl)Cc1ccncc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl2N/c1-10(14(2,3)4)7-12(15)8-11-5-6-17-9-13(11)16/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyAQZUDVVWKYWAEP-UHFFFAOYSA-N
MW274.23 g/mol
LogP4.96
Rot. Bonds4

About 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine

3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine (PubChem CID 112655993) has the molecular formula C14H21Cl2N and a molecular weight of 274.23 g/mol. Its IUPAC name is 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine.

Molecular Properties

Compound Name3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
PubChem CID112655993
Molecular FormulaC14H21Cl2N
Molecular Weight274.23 g/mol
Exact Mass273.11
IUPAC Name3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
SMILESCC(CC(Cl)Cc1ccncc1Cl)C(C)(C)C
InChIInChI=1S/C14H21Cl2N/c1-10(14(2,3)4)7-12(15)8-11-5-6-17-9-13(11)16/h5-6,9-10,12H,7-8H2,1-4H3
InChIKeyAQZUDVVWKYWAEP-UHFFFAOYSA-N
XLogP4.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.23
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
3-chloro-4-(2-chloro-3,3,3-trifluoropropyl)pyridine
CID 112655896
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724281
2-(3-chloro-4-pyridinyl)-1-[1-(2-methylpropyl)cyclopentyl]ethanol
CID 112655719
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-2-amine
CID 103027370
4-(2-bromo-3-methyl-3-methylsulfonylbutyl)-3-chloropyridine
CID 112656171
4-[2-(bromomethyl)-2,3-dimethylbutyl]-3-chloropyridine
CID 83152349
1-(3-chloro-4-pyridinyl)-4,6,6-trimethyl-N-propylheptan-2-amine
CID 104994393
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
1-(3-chloro-4-pyridinyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197915

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine?
The IUPAC name of 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine (CID 112655993) is 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine.
What is the SMILES notation for 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine?
The canonical SMILES for 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine is CC(CC(Cl)Cc1ccncc1Cl)C(C)(C)C.
What is the InChIKey of 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine?
The InChIKey is AQZUDVVWKYWAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2N/c1-10(14(2,3)4)7-12(15)8-11-5-6-17-9-13(11)16/h5-6,9-10,12H,7-8H2,1-4H3.
What are the key properties of 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine?
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine has a molecular weight of 274.23 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine is sourced from PubChem (CID 112655993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).