1,1,1-trifluoro-3-heptoxypropan-2-ol

C10H19F3O2 — CID 22913417

IUPAC1,1,1-trifluoro-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C10H19F3O2/c1-2-3-4-5-6-7-15-8-9(14)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyBGORPTGHUAHDTL-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.90
Rot. Bonds8

About 1,1,1-trifluoro-3-heptoxypropan-2-ol

1,1,1-trifluoro-3-heptoxypropan-2-ol (PubChem CID 22913417) has the molecular formula C10H19F3O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-heptoxypropan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-3-heptoxypropan-2-ol
PubChem CID22913417
Molecular FormulaC10H19F3O2
Molecular Weight228.25 g/mol
Exact Mass228.13
IUPAC Name1,1,1-trifluoro-3-heptoxypropan-2-ol
SMILESCCCCCCCOCC(O)C(F)(F)F
InChIInChI=1S/C10H19F3O2/c1-2-3-4-5-6-7-15-8-9(14)10(11,12)13/h9,14H,2-8H2,1H3
InChIKeyBGORPTGHUAHDTL-UHFFFAOYSA-N
XLogP2.90
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1,1,1-trifluoro-3-heptoxypropan-2-ol?
The IUPAC name of 1,1,1-trifluoro-3-heptoxypropan-2-ol (CID 22913417) is 1,1,1-trifluoro-3-heptoxypropan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-3-heptoxypropan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-3-heptoxypropan-2-ol is CCCCCCCOCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-heptoxypropan-2-ol?
The InChIKey is BGORPTGHUAHDTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F3O2/c1-2-3-4-5-6-7-15-8-9(14)10(11,12)13/h9,14H,2-8H2,1H3.
What are the key properties of 1,1,1-trifluoro-3-heptoxypropan-2-ol?
1,1,1-trifluoro-3-heptoxypropan-2-ol has a molecular weight of 228.25 g/mol, XLogP of 2.90, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-heptoxypropan-2-ol is sourced from PubChem (CID 22913417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).