1,1,1-trifluoro-4-methoxybutan-2-ol

C5H9F3O2 — CID 23297272

IUPAC1,1,1-trifluoro-4-methoxybutan-2-ol
SMILESCOCCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-10-3-2-4(9)5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyWSADNWLSNXKDRB-UHFFFAOYSA-N
MW158.12 g/mol
LogP0.95
Rot. Bonds3

About 1,1,1-trifluoro-4-methoxybutan-2-ol

1,1,1-trifluoro-4-methoxybutan-2-ol (PubChem CID 23297272) has the molecular formula C5H9F3O2 and a molecular weight of 158.12 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-methoxybutan-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-4-methoxybutan-2-ol
PubChem CID23297272
Molecular FormulaC5H9F3O2
Molecular Weight158.12 g/mol
Exact Mass158.06
IUPAC Name1,1,1-trifluoro-4-methoxybutan-2-ol
SMILESCOCCC(O)C(F)(F)F
InChIInChI=1S/C5H9F3O2/c1-10-3-2-4(9)5(6,7)8/h4,9H,2-3H2,1H3
InChIKeyWSADNWLSNXKDRB-UHFFFAOYSA-N
XLogP0.95
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.12
LogP ≤ 50.95
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-methoxybutan-2-ol?
The IUPAC name of 1,1,1-trifluoro-4-methoxybutan-2-ol (CID 23297272) is 1,1,1-trifluoro-4-methoxybutan-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-4-methoxybutan-2-ol?
The canonical SMILES for 1,1,1-trifluoro-4-methoxybutan-2-ol is COCCC(O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-methoxybutan-2-ol?
The InChIKey is WSADNWLSNXKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9F3O2/c1-10-3-2-4(9)5(6,7)8/h4,9H,2-3H2,1H3.
What are the key properties of 1,1,1-trifluoro-4-methoxybutan-2-ol?
1,1,1-trifluoro-4-methoxybutan-2-ol has a molecular weight of 158.12 g/mol, XLogP of 0.95, 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-methoxybutan-2-ol is sourced from PubChem (CID 23297272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).