bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)

C28H68BrFN4O4 — CID 157170918

IUPACbromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)
SMILESC.C.C.C.CBr.CF.CN1CCC(=O)CC1.CN1CCC(O)CC1.OC1CCNCC1.OC1CCNCC1
InChIInChI=1S/C6H13NO.C6H11NO.2C5H11NO.CH3Br.CH3F.4CH4/c2*1-7-4-2-6(8)3-5-7;2*7-5-1-3-6-4-2-5;2*1-2;;;;/h6,8H,2-5H2,1H3;2-5H2,1H3;2*5-7H,1-4H2;2*1H3;4*1H4
InChIKeyANLKDSSVMPMROP-UHFFFAOYSA-N
MW623.78 g/mol
LogP3.96
Rot. Bonds

About bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)

bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol) (PubChem CID 157170918) has the molecular formula C28H68BrFN4O4 and a molecular weight of 623.78 g/mol. Its IUPAC name is bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol).

Molecular Properties

Compound Namebromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)
PubChem CID157170918
Molecular FormulaC28H68BrFN4O4
Molecular Weight623.78 g/mol
Exact Mass622.44
IUPAC Namebromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)
SMILESC.C.C.C.CBr.CF.CN1CCC(=O)CC1.CN1CCC(O)CC1.OC1CCNCC1.OC1CCNCC1
InChIInChI=1S/C6H13NO.C6H11NO.2C5H11NO.CH3Br.CH3F.4CH4/c2*1-7-4-2-6(8)3-5-7;2*7-5-1-3-6-4-2-5;2*1-2;;;;/h6,8H,2-5H2,1H3;2-5H2,1H3;2*5-7H,1-4H2;2*1H3;4*1H4
InChIKeyANLKDSSVMPMROP-UHFFFAOYSA-N
XLogP3.96
TPSA108.30 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.78
LogP ≤ 53.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)?
The IUPAC name of bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol) (CID 157170918) is bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol).
What is the SMILES notation for bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)?
The canonical SMILES for bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol) is C.C.C.C.CBr.CF.CN1CCC(=O)CC1.CN1CCC(O)CC1.OC1CCNCC1.OC1CCNCC1.
What is the InChIKey of bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)?
The InChIKey is ANLKDSSVMPMROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO.C6H11NO.2C5H11NO.CH3Br.CH3F.4CH4/c2*1-7-4-2-6(8)3-5-7;2*7-5-1-3-6-4-2-5;2*1-2;;;;/h6,8H,2-5H2,1H3;2-5H2,1H3;2*5-7H,1-4H2;2*1H3;4*1H4.
What are the key properties of bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol)?
bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol) has a molecular weight of 623.78 g/mol, XLogP of 3.96, 0 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bromomethane;fluoromethane;methane;1-methylpiperidin-4-ol;1-methylpiperidin-4-one;bis(piperidin-4-ol) is sourced from PubChem (CID 157170918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).