trifluoromethyl 4-hydroxybutanoate

C5H7F3O3 — CID 59923275

IUPACtrifluoromethyl 4-hydroxybutanoate
SMILESO=C(CCCO)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c6-5(7,8)11-4(10)2-1-3-9/h9H,1-3H2
InChIKeyCKGQWUREVRGQGD-UHFFFAOYSA-N
MW172.10 g/mol
LogP0.82
Rot. Bonds3

About trifluoromethyl 4-hydroxybutanoate

trifluoromethyl 4-hydroxybutanoate (PubChem CID 59923275) has the molecular formula C5H7F3O3 and a molecular weight of 172.10 g/mol. Its IUPAC name is trifluoromethyl 4-hydroxybutanoate.

Molecular Properties

Compound Nametrifluoromethyl 4-hydroxybutanoate
PubChem CID59923275
Molecular FormulaC5H7F3O3
Molecular Weight172.10 g/mol
Exact Mass172.03
IUPAC Nametrifluoromethyl 4-hydroxybutanoate
SMILESO=C(CCCO)OC(F)(F)F
InChIInChI=1S/C5H7F3O3/c6-5(7,8)11-4(10)2-1-3-9/h9H,1-3H2
InChIKeyCKGQWUREVRGQGD-UHFFFAOYSA-N
XLogP0.82
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.10
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tris(4-hydroxybutanoyloxy)methyl 4-hydroxybutanoate
CID 139267372
trifluoromethyl 2-fluoroacetate
CID 151136868
tert-butyl 16-hydroxyhexadecanoate
CID 118542708
[1-hydroxy-1-(methylamino)propyl] 4-hydroxybutanoate
CID 54396870
bis(4-hydroxybutanoyloxy)bismuthanyl 4-hydroxybutanoate
CID 141066458
propanoyl 4-hydroxybutanoate
CID 88799917
phosphono 4-hydroxybutanoate
CID 141302386
ditert-butyl pentanedioate
CID 3016405
2-fluoropropan-2-yl hexadecanoate
CID 175252629
tert-butyl 4-(5-hydroxypentylamino)butanoate
CID 176899460
6-oxo-6-(1,1,6-trihydroxyhexoxy)hexanoic acid
CID 88746025
(6-hydroxy-3-methylhexan-3-yl) pentanoate
CID 88900060

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl 4-hydroxybutanoate?
The IUPAC name of trifluoromethyl 4-hydroxybutanoate (CID 59923275) is trifluoromethyl 4-hydroxybutanoate.
What is the SMILES notation for trifluoromethyl 4-hydroxybutanoate?
The canonical SMILES for trifluoromethyl 4-hydroxybutanoate is O=C(CCCO)OC(F)(F)F.
What is the InChIKey of trifluoromethyl 4-hydroxybutanoate?
The InChIKey is CKGQWUREVRGQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O3/c6-5(7,8)11-4(10)2-1-3-9/h9H,1-3H2.
What are the key properties of trifluoromethyl 4-hydroxybutanoate?
trifluoromethyl 4-hydroxybutanoate has a molecular weight of 172.10 g/mol, XLogP of 0.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl 4-hydroxybutanoate is sourced from PubChem (CID 59923275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).