2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine

C13H16ClF2NO — CID 114224240

IUPAC2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine
SMILESFC1(F)CCCC(COc2ccc(CCl)nc2)C1
InChIInChI=1S/C13H16ClF2NO/c14-7-11-3-4-12(8-17-11)18-9-10-2-1-5-13(15,16)6-10/h3-4,8,10H,1-2,5-7,9H2
InChIKeyQJJNIALUPQYSBN-UHFFFAOYSA-N
MW275.73 g/mol
LogP4.02
Rot. Bonds4

About 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine

2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine (PubChem CID 114224240) has the molecular formula C13H16ClF2NO and a molecular weight of 275.73 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine.

Molecular Properties

Compound Name2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine
PubChem CID114224240
Molecular FormulaC13H16ClF2NO
Molecular Weight275.73 g/mol
Exact Mass275.09
IUPAC Name2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine
SMILESFC1(F)CCCC(COc2ccc(CCl)nc2)C1
InChIInChI=1S/C13H16ClF2NO/c14-7-11-3-4-12(8-17-11)18-9-10-2-1-5-13(15,16)6-10/h3-4,8,10H,1-2,5-7,9H2
InChIKeyQJJNIALUPQYSBN-UHFFFAOYSA-N
XLogP4.02
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.73
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine?
The IUPAC name of 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine (CID 114224240) is 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine.
What is the SMILES notation for 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine?
The canonical SMILES for 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine is FC1(F)CCCC(COc2ccc(CCl)nc2)C1.
What is the InChIKey of 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine?
The InChIKey is QJJNIALUPQYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF2NO/c14-7-11-3-4-12(8-17-11)18-9-10-2-1-5-13(15,16)6-10/h3-4,8,10H,1-2,5-7,9H2.
What are the key properties of 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine?
2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine has a molecular weight of 275.73 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[(3,3-difluorocyclohexyl)methoxy]pyridine is sourced from PubChem (CID 114224240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).