4,4,4-trifluoro-3-pentoxybutan-1-ol

C9H17F3O2 — CID 19905065

IUPAC4,4,4-trifluoro-3-pentoxybutan-1-ol
SMILESCCCCCOC(CCO)C(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-4-7-14-8(5-6-13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyQIUKJCFTVRSROX-UHFFFAOYSA-N
MW214.23 g/mol
LogP2.51
Rot. Bonds7

About 4,4,4-trifluoro-3-pentoxybutan-1-ol

4,4,4-trifluoro-3-pentoxybutan-1-ol (PubChem CID 19905065) has the molecular formula C9H17F3O2 and a molecular weight of 214.23 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-pentoxybutan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-3-pentoxybutan-1-ol
PubChem CID19905065
Molecular FormulaC9H17F3O2
Molecular Weight214.23 g/mol
Exact Mass214.12
IUPAC Name4,4,4-trifluoro-3-pentoxybutan-1-ol
SMILESCCCCCOC(CCO)C(F)(F)F
InChIInChI=1S/C9H17F3O2/c1-2-3-4-7-14-8(5-6-13)9(10,11)12/h8,13H,2-7H2,1H3
InChIKeyQIUKJCFTVRSROX-UHFFFAOYSA-N
XLogP2.51
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.23
LogP ≤ 52.51
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 4,4,4-trifluoro-3-pentoxybutan-1-ol?
The IUPAC name of 4,4,4-trifluoro-3-pentoxybutan-1-ol (CID 19905065) is 4,4,4-trifluoro-3-pentoxybutan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-3-pentoxybutan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-3-pentoxybutan-1-ol is CCCCCOC(CCO)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-pentoxybutan-1-ol?
The InChIKey is QIUKJCFTVRSROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F3O2/c1-2-3-4-7-14-8(5-6-13)9(10,11)12/h8,13H,2-7H2,1H3.
What are the key properties of 4,4,4-trifluoro-3-pentoxybutan-1-ol?
4,4,4-trifluoro-3-pentoxybutan-1-ol has a molecular weight of 214.23 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-pentoxybutan-1-ol is sourced from PubChem (CID 19905065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).