4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine

C17H25Cl2N — CID 115985104

IUPAC4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine
SMILESCCCCC1CCC(C(Cl)Cc2ccncc2Cl)CC1
InChIInChI=1S/C17H25Cl2N/c1-2-3-4-13-5-7-14(8-6-13)16(18)11-15-9-10-20-12-17(15)19/h9-10,12-14,16H,2-8,11H2,1H3
InChIKeyFCAYKAANQJMWKK-UHFFFAOYSA-N
MW314.30 g/mol
LogP5.88
Rot. Bonds6

About 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine

4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine (PubChem CID 115985104) has the molecular formula C17H25Cl2N and a molecular weight of 314.30 g/mol. Its IUPAC name is 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine
PubChem CID115985104
Molecular FormulaC17H25Cl2N
Molecular Weight314.30 g/mol
Exact Mass313.14
IUPAC Name4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine
SMILESCCCCC1CCC(C(Cl)Cc2ccncc2Cl)CC1
InChIInChI=1S/C17H25Cl2N/c1-2-3-4-13-5-7-14(8-6-13)16(18)11-15-9-10-20-12-17(15)19/h9-10,12-14,16H,2-8,11H2,1H3
InChIKeyFCAYKAANQJMWKK-UHFFFAOYSA-N
XLogP5.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.30
LogP ≤ 55.88
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

[2-(4-butylcyclohexyl)-2-chloroethyl]benzene
CID 63544761
3-chloro-4-[2-chloro-2-[3-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 115985083
1-(4-butylcyclohexyl)-2-pyridin-3-ylethanamine
CID 105034554
2-(3-chloro-4-pyridinyl)-N-methyl-1-[4-(trifluoromethyl)cyclohexyl]ethanamine
CID 115984863
4-(2-bromohexyl)-3-chloropyridine
CID 112656103
1-(4-butylcyclohexyl)-2-(3,4-dichlorophenyl)ethanol
CID 63519665
3-chloro-4-[2-chloro-2-(3-methyloxolan-2-yl)ethyl]pyridine
CID 112655937
1-(4-butylcyclohexyl)-N-methyl-1-(4-methyl-3-pyridinyl)methanamine
CID 105006471
4-[2-(2-bicyclo[2.2.1]heptanyl)-2-chloroethyl]-3-chloropyridine
CID 112655850
1-(4-butylcyclohexyl)-2-(3,4-dichlorophenyl)ethanamine
CID 63527651
[(4-butylcyclohexyl)-chloromethyl]benzene
CID 63429103
2-[1-chloro-2-(3-chloro-4-pyridinyl)ethyl]thiane 1,1-dioxide
CID 113422574

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine?
The IUPAC name of 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine (CID 115985104) is 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine is CCCCC1CCC(C(Cl)Cc2ccncc2Cl)CC1.
What is the InChIKey of 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine?
The InChIKey is FCAYKAANQJMWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Cl2N/c1-2-3-4-13-5-7-14(8-6-13)16(18)11-15-9-10-20-12-17(15)19/h9-10,12-14,16H,2-8,11H2,1H3.
What are the key properties of 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine?
4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine has a molecular weight of 314.30 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylcyclohexyl)-2-chloroethyl]-3-chloropyridine is sourced from PubChem (CID 115985104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).