1,1,1-trifluoro-3-hexoxypropane-2,2-diol

C9H17F3O3 — CID 44569875

IUPAC1,1,1-trifluoro-3-hexoxypropane-2,2-diol
SMILESCCCCCCOCC(O)(O)C(F)(F)F
InChIInChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyJCVUFUGZJWRARV-UHFFFAOYSA-N
MW230.23 g/mol
LogP1.83
Rot. Bonds7

About 1,1,1-trifluoro-3-hexoxypropane-2,2-diol

1,1,1-trifluoro-3-hexoxypropane-2,2-diol (PubChem CID 44569875) has the molecular formula C9H17F3O3 and a molecular weight of 230.23 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-hexoxypropane-2,2-diol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-hexoxypropane-2,2-diol
PubChem CID44569875
Molecular FormulaC9H17F3O3
Molecular Weight230.23 g/mol
Exact Mass230.11
IUPAC Name1,1,1-trifluoro-3-hexoxypropane-2,2-diol
SMILESCCCCCCOCC(O)(O)C(F)(F)F
InChIInChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3
InChIKeyJCVUFUGZJWRARV-UHFFFAOYSA-N
XLogP1.83
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-3-hexyloxypropan-2-ol
CID 11042106
1,1,1-Trifluoro-3-(octyloxy)-2-propanol
CID 22913494
(2R)-1-fluoro-3-hexoxypropan-2-ol
CID 55250320
1,1,1-Trifluoro-3-(decyloxy)-2-propanol
CID 22913292
3-Decan-2-yloxy-1,1,1-trifluoropropan-2-ol
CID 102048641
1-Fluoro-3-hexoxypropan-2-ol
CID 14858378
1,1,2,2-Tetrafluoro-2-(2-hexoxyethoxy)ethanol
CID 18995398
1,1,2,2,3,3,4,5,5,6,6,6-Dodecafluoro-4-(2-hexoxyethoxy)hexan-1-ol
CID 18995499
3,3,3-Trifluoro-2-hexoxypropan-1-ol
CID 21811436
3,3,3-Trifluoro-2-heptoxypropan-1-ol
CID 21811437
1,1,1-Trifluoro-3-heptoxypropan-2-ol
CID 22913417
1,1,1-Trifluoro-3-nonoxypropan-2-ol
CID 22913440

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-hexoxypropane-2,2-diol?
The IUPAC name of 1,1,1-trifluoro-3-hexoxypropane-2,2-diol (CID 44569875) is 1,1,1-trifluoro-3-hexoxypropane-2,2-diol.
What is the SMILES notation for 1,1,1-trifluoro-3-hexoxypropane-2,2-diol?
The canonical SMILES for 1,1,1-trifluoro-3-hexoxypropane-2,2-diol is CCCCCCOCC(O)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-hexoxypropane-2,2-diol?
The InChIKey is JCVUFUGZJWRARV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O3/c1-2-3-4-5-6-15-7-8(13,14)9(10,11)12/h13-14H,2-7H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-hexoxypropane-2,2-diol?
1,1,1-trifluoro-3-hexoxypropane-2,2-diol has a molecular weight of 230.23 g/mol, XLogP of 1.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-hexoxypropane-2,2-diol is sourced from PubChem (CID 44569875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).