propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate

C12H10F6O3 — CID 139980821

IUPACpropyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-2-3-21-10(20)6-4-7(11(13,14)15)9(19)8(5-6)12(16,17)18/h4-5,19H,2-3H2,1H3
InChIKeyJPFAFXGZZNVHPD-UHFFFAOYSA-N
MW316.20 g/mol
LogP4.00
Rot. Bonds3

About propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate

propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate (PubChem CID 139980821) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Namepropyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
PubChem CID139980821
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Namepropyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate
SMILESCCCOC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1
InChIInChI=1S/C12H10F6O3/c1-2-3-21-10(20)6-4-7(11(13,14)15)9(19)8(5-6)12(16,17)18/h4-5,19H,2-3H2,1H3
InChIKeyJPFAFXGZZNVHPD-UHFFFAOYSA-N
XLogP4.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

propyl 3,4,5-trihydroxybenzoate
CID 4947
propyl 4-hydroxy-3,5-dimethylbenzoate
CID 70849133
propyl 4-(4-propoxycarbonylphenoxy)-3-(trifluoromethyl)benzoate
CID 139980831
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616
propyl 3,5-ditert-butylbenzoate
CID 70182189
propyl 3,4,5-trifluorobenzoate
CID 63186256
6-(3,5-ditert-butyl-4-hydroxybenzoyl)oxyhexyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 15333522
propyl 3,4-dihydroxy-5-propoxybenzoate
CID 123862467
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952
heptyl 3,4-bis(trifluoromethyl)benzoate
CID 139714236
3,5-ditert-butyl-4-hydroxybenzoic acid;octyl 3,5-ditert-butyl-4-hydroxybenzoate
CID 175569279
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527

Frequently Asked Questions

What is the IUPAC name of propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate?
The IUPAC name of propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate (CID 139980821) is propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate.
What is the SMILES notation for propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate?
The canonical SMILES for propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate is CCCOC(=O)c1cc(C(F)(F)F)c(O)c(C(F)(F)F)c1.
What is the InChIKey of propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate?
The InChIKey is JPFAFXGZZNVHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-2-3-21-10(20)6-4-7(11(13,14)15)9(19)8(5-6)12(16,17)18/h4-5,19H,2-3H2,1H3.
What are the key properties of propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate?
propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate has a molecular weight of 316.20 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-hydroxy-3,5-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 139980821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).