1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol

C12H19F8NO4 — CID 88965019

IUPAC1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H19F8NO4/c13-9(14)11(17,18)12(19,20)10(15,16)7-25-6-8(24)5-21(1-3-22)2-4-23/h8-9,22-24H,1-7H2
InChIKeyKTMZJTVGHBMBCZ-UHFFFAOYSA-N
MW393.27 g/mol
LogP0.82
Rot. Bonds13

About 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol

1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (PubChem CID 88965019) has the molecular formula C12H19F8NO4 and a molecular weight of 393.27 g/mol. Its IUPAC name is 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol.

Molecular Properties

Compound Name1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
PubChem CID88965019
Molecular FormulaC12H19F8NO4
Molecular Weight393.27 g/mol
Exact Mass393.12
IUPAC Name1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol
SMILESOCCN(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C12H19F8NO4/c13-9(14)11(17,18)12(19,20)10(15,16)7-25-6-8(24)5-21(1-3-22)2-4-23/h8-9,22-24H,1-7H2
InChIKeyKTMZJTVGHBMBCZ-UHFFFAOYSA-N
XLogP0.82
TPSA73.16 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.27
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The IUPAC name of 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol (CID 88965019) is 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol.
What is the SMILES notation for 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The canonical SMILES for 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is OCCN(CCO)CC(O)COCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
The InChIKey is KTMZJTVGHBMBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F8NO4/c13-9(14)11(17,18)12(19,20)10(15,16)7-25-6-8(24)5-21(1-3-22)2-4-23/h8-9,22-24H,1-7H2.
What are the key properties of 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol?
1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol has a molecular weight of 393.27 g/mol, XLogP of 0.82, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2-hydroxyethyl)amino]-3-(2,2,3,3,4,4,5,5-octafluoropentoxy)propan-2-ol is sourced from PubChem (CID 88965019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).