di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

C9H19F3NO+ — CID 7084602

IUPACdi(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCC(C)[NH+](C[C@H](O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NO/c1-6(2)13(7(3)4)5-8(14)9(10,11)12/h6-8,14H,5H2,1-4H3/p+1/t8-/m0/s1
InChIKeyJRYKIVPIIVAGDW-QMMMGPOBSA-O
MW214.25 g/mol
LogP0.61
Rot. Bonds4

About di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium

di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (PubChem CID 7084602) has the molecular formula C9H19F3NO+ and a molecular weight of 214.25 g/mol. Its IUPAC name is di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.

Molecular Properties

Compound Namedi(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
PubChem CID7084602
Molecular FormulaC9H19F3NO+
Molecular Weight214.25 g/mol
Exact Mass214.14
IUPAC Namedi(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium
SMILESCC(C)[NH+](C[C@H](O)C(F)(F)F)C(C)C
InChIInChI=1S/C9H18F3NO/c1-6(2)13(7(3)4)5-8(14)9(10,11)12/h6-8,14H,5H2,1-4H3/p+1/t8-/m0/s1
InChIKeyJRYKIVPIIVAGDW-QMMMGPOBSA-O
XLogP0.61
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The IUPAC name of di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium (CID 7084602) is di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium.
What is the SMILES notation for di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The canonical SMILES for di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is CC(C)[NH+](C[C@H](O)C(F)(F)F)C(C)C.
What is the InChIKey of di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
The InChIKey is JRYKIVPIIVAGDW-QMMMGPOBSA-O. The full InChI is InChI=1S/C9H18F3NO/c1-6(2)13(7(3)4)5-8(14)9(10,11)12/h6-8,14H,5H2,1-4H3/p+1/t8-/m0/s1.
What are the key properties of di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium?
di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium has a molecular weight of 214.25 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for di(propan-2-yl)-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]azanium is sourced from PubChem (CID 7084602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).