3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol

C7H15F2NO2 — CID 123504706

IUPAC3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol
SMILESCC(F)(F)C(CO)CNCCO
InChIInChI=1S/C7H15F2NO2/c1-7(8,9)6(5-12)4-10-2-3-11/h6,10-12H,2-5H2,1H3
InChIKeyNUQHJGODOUBOCW-UHFFFAOYSA-N
MW183.20 g/mol
LogP-0.17
Rot. Bonds6

About 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol

3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol (PubChem CID 123504706) has the molecular formula C7H15F2NO2 and a molecular weight of 183.20 g/mol. Its IUPAC name is 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol
PubChem CID123504706
Molecular FormulaC7H15F2NO2
Molecular Weight183.20 g/mol
Exact Mass183.11
IUPAC Name3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol
SMILESCC(F)(F)C(CO)CNCCO
InChIInChI=1S/C7H15F2NO2/c1-7(8,9)6(5-12)4-10-2-3-11/h6,10-12H,2-5H2,1H3
InChIKeyNUQHJGODOUBOCW-UHFFFAOYSA-N
XLogP-0.17
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.20
LogP ≤ 5-0.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol?
The IUPAC name of 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol (CID 123504706) is 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol.
What is the SMILES notation for 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol?
The canonical SMILES for 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol is CC(F)(F)C(CO)CNCCO.
What is the InChIKey of 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol?
The InChIKey is NUQHJGODOUBOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15F2NO2/c1-7(8,9)6(5-12)4-10-2-3-11/h6,10-12H,2-5H2,1H3.
What are the key properties of 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol?
3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol has a molecular weight of 183.20 g/mol, XLogP of -0.17, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-2-[(2-hydroxyethylamino)methyl]butan-1-ol is sourced from PubChem (CID 123504706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).