1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol

C6H11F3O2 — CID 56828427

IUPAC1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-5(10,3-4-11-2)6(7,8)9/h10H,3-4H2,1-2H3
InChIKeyXRKHOTDQNSSCMK-UHFFFAOYSA-N
MW172.15 g/mol
LogP1.34
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol

1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol (PubChem CID 56828427) has the molecular formula C6H11F3O2 and a molecular weight of 172.15 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol
PubChem CID56828427
Molecular FormulaC6H11F3O2
Molecular Weight172.15 g/mol
Exact Mass172.07
IUPAC Name1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol
SMILESCOCCC(C)(O)C(F)(F)F
InChIInChI=1S/C6H11F3O2/c1-5(10,3-4-11-2)6(7,8)9/h10H,3-4H2,1-2H3
InChIKeyXRKHOTDQNSSCMK-UHFFFAOYSA-N
XLogP1.34
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.15
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol (CID 56828427) is 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol is COCCC(C)(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol?
The InChIKey is XRKHOTDQNSSCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11F3O2/c1-5(10,3-4-11-2)6(7,8)9/h10H,3-4H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol?
1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol has a molecular weight of 172.15 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-methoxy-2-methylbutan-2-ol is sourced from PubChem (CID 56828427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).