1,1,1-trifluoro-2-methoxypent-3-yn-2-ol

C6H7F3O2 — CID 118941445

IUPAC1,1,1-trifluoro-2-methoxypent-3-yn-2-ol
SMILESCC#CC(O)(OC)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-4-5(10,11-2)6(7,8)9/h10H,1-2H3
InChIKeyLHQRDDSNWLRIHA-UHFFFAOYSA-N
MW168.11 g/mol
LogP0.91
Rot. Bonds1

About 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol

1,1,1-trifluoro-2-methoxypent-3-yn-2-ol (PubChem CID 118941445) has the molecular formula C6H7F3O2 and a molecular weight of 168.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-methoxypent-3-yn-2-ol
PubChem CID118941445
Molecular FormulaC6H7F3O2
Molecular Weight168.11 g/mol
Exact Mass168.04
IUPAC Name1,1,1-trifluoro-2-methoxypent-3-yn-2-ol
SMILESCC#CC(O)(OC)C(F)(F)F
InChIInChI=1S/C6H7F3O2/c1-3-4-5(10,11-2)6(7,8)9/h10H,1-2H3
InChIKeyLHQRDDSNWLRIHA-UHFFFAOYSA-N
XLogP0.91
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.11
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol (CID 118941445) is 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol is CC#CC(O)(OC)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol?
The InChIKey is LHQRDDSNWLRIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O2/c1-3-4-5(10,11-2)6(7,8)9/h10H,1-2H3.
What are the key properties of 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol?
1,1,1-trifluoro-2-methoxypent-3-yn-2-ol has a molecular weight of 168.11 g/mol, XLogP of 0.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-methoxypent-3-yn-2-ol is sourced from PubChem (CID 118941445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).