1,1,1-trifluoro-5-methoxypent-2-yne

C6H7F3O — CID 91425108

IUPAC1,1,1-trifluoro-5-methoxypent-2-yne
SMILESCOCCC#CC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-10-5-3-2-4-6(7,8)9/h3,5H2,1H3
InChIKeyKNQFWMGUHOUUBU-UHFFFAOYSA-N
MW152.11 g/mol
LogP1.59
Rot. Bonds2

About 1,1,1-trifluoro-5-methoxypent-2-yne

1,1,1-trifluoro-5-methoxypent-2-yne (PubChem CID 91425108) has the molecular formula C6H7F3O and a molecular weight of 152.11 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methoxypent-2-yne.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methoxypent-2-yne
PubChem CID91425108
Molecular FormulaC6H7F3O
Molecular Weight152.11 g/mol
Exact Mass152.04
IUPAC Name1,1,1-trifluoro-5-methoxypent-2-yne
SMILESCOCCC#CC(F)(F)F
InChIInChI=1S/C6H7F3O/c1-10-5-3-2-4-6(7,8)9/h3,5H2,1H3
InChIKeyKNQFWMGUHOUUBU-UHFFFAOYSA-N
XLogP1.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.11
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-5-methoxypent-2-yne?
The IUPAC name of 1,1,1-trifluoro-5-methoxypent-2-yne (CID 91425108) is 1,1,1-trifluoro-5-methoxypent-2-yne.
What is the SMILES notation for 1,1,1-trifluoro-5-methoxypent-2-yne?
The canonical SMILES for 1,1,1-trifluoro-5-methoxypent-2-yne is COCCC#CC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-5-methoxypent-2-yne?
The InChIKey is KNQFWMGUHOUUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O/c1-10-5-3-2-4-6(7,8)9/h3,5H2,1H3.
What are the key properties of 1,1,1-trifluoro-5-methoxypent-2-yne?
1,1,1-trifluoro-5-methoxypent-2-yne has a molecular weight of 152.11 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methoxypent-2-yne is sourced from PubChem (CID 91425108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).