3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol

C9H12F9NO3 — CID 6425856

IUPAC3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(CC(O)C(F)(F)F)CC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F9NO3/c10-7(11,12)4(20)1-19(2-5(21)8(13,14)15)3-6(22)9(16,17)18/h4-6,20-22H,1-3H2
InChIKeyQQACSUQNKOERLB-UHFFFAOYSA-N
MW353.18 g/mol
LogP1.06
Rot. Bonds6

About 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol

3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol (PubChem CID 6425856) has the molecular formula C9H12F9NO3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol
PubChem CID6425856
Molecular FormulaC9H12F9NO3
Molecular Weight353.18 g/mol
Exact Mass353.07
IUPAC Name3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol
SMILESOC(CN(CC(O)C(F)(F)F)CC(O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F9NO3/c10-7(11,12)4(20)1-19(2-5(21)8(13,14)15)3-6(22)9(16,17)18/h4-6,20-22H,1-3H2
InChIKeyQQACSUQNKOERLB-UHFFFAOYSA-N
XLogP1.06
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol (CID 6425856) is 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol is OC(CN(CC(O)C(F)(F)F)CC(O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol?
The InChIKey is QQACSUQNKOERLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F9NO3/c10-7(11,12)4(20)1-19(2-5(21)8(13,14)15)3-6(22)9(16,17)18/h4-6,20-22H,1-3H2.
What are the key properties of 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol?
3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol has a molecular weight of 353.18 g/mol, XLogP of 1.06, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(3,3,3-trifluoro-2-hydroxypropyl)amino]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 6425856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).