1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol

C11H22F2N2O3 — CID 123928023

IUPAC1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCNC(O)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C11H22F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-11,14,16-18H,2-6H2,1H3
InChIKeyGSSRDXADYMUFSF-UHFFFAOYSA-N
MW268.30 g/mol
LogP-0.43
Rot. Bonds6

About 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol

1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol (PubChem CID 123928023) has the molecular formula C11H22F2N2O3 and a molecular weight of 268.30 g/mol. Its IUPAC name is 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol
PubChem CID123928023
Molecular FormulaC11H22F2N2O3
Molecular Weight268.30 g/mol
Exact Mass268.16
IUPAC Name1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol
SMILESCCCCNC(O)N1CC(O)C(O)C(C(F)F)C1
InChIInChI=1S/C11H22F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-11,14,16-18H,2-6H2,1H3
InChIKeyGSSRDXADYMUFSF-UHFFFAOYSA-N
XLogP-0.43
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.30
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol?
The IUPAC name of 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol (CID 123928023) is 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol.
What is the SMILES notation for 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol?
The canonical SMILES for 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol is CCCCNC(O)N1CC(O)C(O)C(C(F)F)C1.
What is the InChIKey of 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol?
The InChIKey is GSSRDXADYMUFSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2N2O3/c1-2-3-4-14-11(18)15-5-7(10(12)13)9(17)8(16)6-15/h7-11,14,16-18H,2-6H2,1H3.
What are the key properties of 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol?
1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol has a molecular weight of 268.30 g/mol, XLogP of -0.43, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butylamino(hydroxy)methyl]-5-(difluoromethyl)piperidine-3,4-diol is sourced from PubChem (CID 123928023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).