propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate

C6H9F3O3 — CID 71346257

IUPACpropan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate
SMILESCC(C)OC(=O)C(O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-3(2)12-5(11)4(10)6(7,8)9/h3-4,10H,1-2H3
InChIKeyPWDQWZKGRJRHSH-UHFFFAOYSA-N
MW186.13 g/mol
LogP0.86
Rot. Bonds2

About propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate

propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate (PubChem CID 71346257) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate
PubChem CID71346257
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Namepropan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate
SMILESCC(C)OC(=O)C(O)C(F)(F)F
InChIInChI=1S/C6H9F3O3/c1-3(2)12-5(11)4(10)6(7,8)9/h3-4,10H,1-2H3
InChIKeyPWDQWZKGRJRHSH-UHFFFAOYSA-N
XLogP0.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl Lactate
CID 7344
Butyl Lactate
CID 8738
Methyl Lactate
CID 11040
(L)-ethyl lactate
CID 92831
Propyl lactate, (+-)-
CID 92821
Butyl lactate, (S)-
CID 6999977
methyl (S)-lactate
CID 94386
Propanoic acid, 2-hydroxy-, 1-methylpropyl ester
CID 86741
Isopropyl Lactate
CID 61160
ethyl (2R)-2-hydroxypropanoate
CID 637513
(+)-Methyl lactate
CID 637514
propyl (2S)-2-hydroxypropanoate
CID 2734942

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate?
The IUPAC name of propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate (CID 71346257) is propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate.
What is the SMILES notation for propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate?
The canonical SMILES for propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate is CC(C)OC(=O)C(O)C(F)(F)F.
What is the InChIKey of propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate?
The InChIKey is PWDQWZKGRJRHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-3(2)12-5(11)4(10)6(7,8)9/h3-4,10H,1-2H3.
What are the key properties of propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate?
propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate has a molecular weight of 186.13 g/mol, XLogP of 0.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate is sourced from PubChem (CID 71346257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).