2-amino-2-(6-fluorohexyl)propane-1,3-diol

C9H20FNO2 — CID 90225672

IUPAC2-amino-2-(6-fluorohexyl)propane-1,3-diol
SMILESNC(CO)(CO)CCCCCCF
InChIInChI=1S/C9H20FNO2/c10-6-4-2-1-3-5-9(11,7-12)8-13/h12-13H,1-8,11H2
InChIKeyIKDJDTDGBQDZFO-UHFFFAOYSA-N
MW193.26 g/mol
LogP0.59
Rot. Bonds8

About 2-amino-2-(6-fluorohexyl)propane-1,3-diol

2-amino-2-(6-fluorohexyl)propane-1,3-diol (PubChem CID 90225672) has the molecular formula C9H20FNO2 and a molecular weight of 193.26 g/mol. Its IUPAC name is 2-amino-2-(6-fluorohexyl)propane-1,3-diol.

Molecular Properties

Compound Name2-amino-2-(6-fluorohexyl)propane-1,3-diol
PubChem CID90225672
Molecular FormulaC9H20FNO2
Molecular Weight193.26 g/mol
Exact Mass193.15
IUPAC Name2-amino-2-(6-fluorohexyl)propane-1,3-diol
SMILESNC(CO)(CO)CCCCCCF
InChIInChI=1S/C9H20FNO2/c10-6-4-2-1-3-5-9(11,7-12)8-13/h12-13H,1-8,11H2
InChIKeyIKDJDTDGBQDZFO-UHFFFAOYSA-N
XLogP0.59
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.26
LogP ≤ 50.59
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 2-amino-2-(6-fluorohexyl)propane-1,3-diol?
The IUPAC name of 2-amino-2-(6-fluorohexyl)propane-1,3-diol (CID 90225672) is 2-amino-2-(6-fluorohexyl)propane-1,3-diol.
What is the SMILES notation for 2-amino-2-(6-fluorohexyl)propane-1,3-diol?
The canonical SMILES for 2-amino-2-(6-fluorohexyl)propane-1,3-diol is NC(CO)(CO)CCCCCCF.
What is the InChIKey of 2-amino-2-(6-fluorohexyl)propane-1,3-diol?
The InChIKey is IKDJDTDGBQDZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20FNO2/c10-6-4-2-1-3-5-9(11,7-12)8-13/h12-13H,1-8,11H2.
What are the key properties of 2-amino-2-(6-fluorohexyl)propane-1,3-diol?
2-amino-2-(6-fluorohexyl)propane-1,3-diol has a molecular weight of 193.26 g/mol, XLogP of 0.59, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(6-fluorohexyl)propane-1,3-diol is sourced from PubChem (CID 90225672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).