4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine

C13H15BrClF2N — CID 114226792

IUPAC4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine
SMILESFC1(F)CCCC(C(Br)Cc2ccncc2Cl)C1
InChIInChI=1S/C13H15BrClF2N/c14-11(6-9-3-5-18-8-12(9)15)10-2-1-4-13(16,17)7-10/h3,5,8,10-11H,1-2,4,6-7H2
InChIKeyFRYCDQUDORZJLU-UHFFFAOYSA-N
MW338.62 g/mol
LogP4.87
Rot. Bonds3

About 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine

4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine (PubChem CID 114226792) has the molecular formula C13H15BrClF2N and a molecular weight of 338.62 g/mol. Its IUPAC name is 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine.

Molecular Properties

Compound Name4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine
PubChem CID114226792
Molecular FormulaC13H15BrClF2N
Molecular Weight338.62 g/mol
Exact Mass337.00
IUPAC Name4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine
SMILESFC1(F)CCCC(C(Br)Cc2ccncc2Cl)C1
InChIInChI=1S/C13H15BrClF2N/c14-11(6-9-3-5-18-8-12(9)15)10-2-1-4-13(16,17)7-10/h3,5,8,10-11H,1-2,4,6-7H2
InChIKeyFRYCDQUDORZJLU-UHFFFAOYSA-N
XLogP4.87
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.62
LogP ≤ 54.87
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-2-(oxan-2-yl)ethyl]-3-chloropyridine
CID 112656195
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
3-(3-chloro-4-pyridinyl)-2-cyclopentyl-N-methylpropan-1-amine
CID 112569757
3-chloro-4-[2-chloro-2-[3-(trifluoromethyl)cyclohexyl]ethyl]pyridine
CID 115985083
(1R)-N-[(3-chloro-4-pyridinyl)methyl]-1-cyclopentylethanamine
CID 81394526
[2-(3-chloro-4-pyridinyl)-1-(4,4-dimethylcyclohexyl)ethyl]hydrazine
CID 105231726
[2-(3-chloro-4-pyridinyl)-1-(1-methoxy-3-methylcyclohexyl)ethyl]hydrazine
CID 105277526
1-(7-bicyclo[4.1.0]heptanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655798
1-(6-bicyclo[3.1.0]hexanyl)-2-(3-chloro-4-pyridinyl)ethanol
CID 112655734
4-[[4-(1-bromoethyl)piperidin-1-yl]methyl]-3-chloropyridine
CID 106838415
3-chloro-4-(2-fluoro-2-pyrrolidin-2-ylethyl)pyridine
CID 106640481
1-(3-chloro-4-pyridinyl)-3-cyclopentyl-N-methylpropan-2-amine
CID 112655636

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine?
The IUPAC name of 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine (CID 114226792) is 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine.
What is the SMILES notation for 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine?
The canonical SMILES for 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine is FC1(F)CCCC(C(Br)Cc2ccncc2Cl)C1.
What is the InChIKey of 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine?
The InChIKey is FRYCDQUDORZJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2N/c14-11(6-9-3-5-18-8-12(9)15)10-2-1-4-13(16,17)7-10/h3,5,8,10-11H,1-2,4,6-7H2.
What are the key properties of 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine?
4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine has a molecular weight of 338.62 g/mol, XLogP of 4.87, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-2-(3,3-difluorocyclohexyl)ethyl]-3-chloropyridine is sourced from PubChem (CID 114226792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).