1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate

C14H15F3O4 — CID 91739640

IUPAC1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4/c1-3-8-20-12(18)10-4-6-11(7-5-10)13(19)21-9(2)14(15,16)17/h4-7,9H,3,8H2,1-2H3
InChIKeyJJHVLUUDGWVXQI-UHFFFAOYSA-N
MW304.26 g/mol
LogP3.36
Rot. Bonds5

About 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate

1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate (PubChem CID 91739640) has the molecular formula C14H15F3O4 and a molecular weight of 304.26 g/mol. Its IUPAC name is 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate
PubChem CID91739640
Molecular FormulaC14H15F3O4
Molecular Weight304.26 g/mol
Exact Mass304.09
IUPAC Name1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate
SMILESCCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1
InChIInChI=1S/C14H15F3O4/c1-3-8-20-12(18)10-4-6-11(7-5-10)13(19)21-9(2)14(15,16)17/h4-7,9H,3,8H2,1-2H3
InChIKeyJJHVLUUDGWVXQI-UHFFFAOYSA-N
XLogP3.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.26
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Benzyl Benzoate
CID 2345
Diethyl Phthalate
CID 6781
Methyl Benzoate
CID 7150
Dimethyl terephthalate
CID 8441
Butyl Benzoate
CID 8698
Hexyl benzoate
CID 23235
Di-(2-ethylhexyl) terephthalate
CID 22932
Propyl Benzoate
CID 16846
Phenethyl Benzoate
CID 7194
3-Hexenyl benzoate, (3Z)-
CID 5367706
Prenyl benzoate
CID 21265
Ethyl benzoate
CID 7165

Frequently Asked Questions

What is the IUPAC name of 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate (CID 91739640) is 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate is CCCOC(=O)c1ccc(C(=O)OC(C)C(F)(F)F)cc1.
What is the InChIKey of 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is JJHVLUUDGWVXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O4/c1-3-8-20-12(18)10-4-6-11(7-5-10)13(19)21-9(2)14(15,16)17/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate?
1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 304.26 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-propyl 4-O-(1,1,1-trifluoropropan-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 91739640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).