2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine

C13H22BrF2NO — CID 114225218

IUPAC2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine
SMILESCC1CN(CC2CCCC(F)(F)C2)CC(CBr)O1
InChIInChI=1S/C13H22BrF2NO/c1-10-7-17(9-12(6-14)18-10)8-11-3-2-4-13(15,16)5-11/h10-12H,2-9H2,1H3
InChIKeyLGEFBBWALHCBTC-UHFFFAOYSA-N
MW326.23 g/mol
LogP3.30
Rot. Bonds3

About 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine

2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine (PubChem CID 114225218) has the molecular formula C13H22BrF2NO and a molecular weight of 326.23 g/mol. Its IUPAC name is 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine.

Molecular Properties

Compound Name2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine
PubChem CID114225218
Molecular FormulaC13H22BrF2NO
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC Name2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine
SMILESCC1CN(CC2CCCC(F)(F)C2)CC(CBr)O1
InChIInChI=1S/C13H22BrF2NO/c1-10-7-17(9-12(6-14)18-10)8-11-3-2-4-13(15,16)5-11/h10-12H,2-9H2,1H3
InChIKeyLGEFBBWALHCBTC-UHFFFAOYSA-N
XLogP3.30
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 53.30
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-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine?
The IUPAC name of 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine (CID 114225218) is 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine.
What is the SMILES notation for 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine?
The canonical SMILES for 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine is CC1CN(CC2CCCC(F)(F)C2)CC(CBr)O1.
What is the InChIKey of 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine?
The InChIKey is LGEFBBWALHCBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrF2NO/c1-10-7-17(9-12(6-14)18-10)8-11-3-2-4-13(15,16)5-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine?
2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine has a molecular weight of 326.23 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-4-[(3,3-difluorocyclohexyl)methyl]-6-methylmorpholine is sourced from PubChem (CID 114225218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).