4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate

C15H16BrF3O4 — CID 91743288

IUPAC4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OC(CBr)C(F)(F)F)cc1
InChIInChI=1S/C15H16BrF3O4/c1-2-3-8-22-13(20)10-4-6-11(7-5-10)14(21)23-12(9-16)15(17,18)19/h4-7,12H,2-3,8-9H2,1H3
InChIKeyUAVCNDLDPICQGY-UHFFFAOYSA-N
MW397.19 g/mol
LogP4.13
Rot. Bonds7

About 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate

4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate (PubChem CID 91743288) has the molecular formula C15H16BrF3O4 and a molecular weight of 397.19 g/mol. Its IUPAC name is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate.

Molecular Properties

Compound Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate
PubChem CID91743288
Molecular FormulaC15H16BrF3O4
Molecular Weight397.19 g/mol
Exact Mass396.02
IUPAC Name4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate
SMILESCCCCOC(=O)c1ccc(C(=O)OC(CBr)C(F)(F)F)cc1
InChIInChI=1S/C15H16BrF3O4/c1-2-3-8-22-13(20)10-4-6-11(7-5-10)14(21)23-12(9-16)15(17,18)19/h4-7,12H,2-3,8-9H2,1H3
InChIKeyUAVCNDLDPICQGY-UHFFFAOYSA-N
XLogP4.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-O-(1,1,1-trifluoropropan-2-yl) 1-O-undecyl benzene-1,4-dicarboxylate
CID 91739649
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4-(trifluoromethoxy)benzoate
CID 113220950
4-O-(2,2-dimethylpentan-3-yl) 1-O-hexyl benzene-1,4-dicarboxylate
CID 91737111
butyl 4-(2-bromoacetyl)benzoate
CID 58556885
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
butyl benzoate;dihydrochloride
CID 141031125
butyl 4-(4-butoxycarbonylphenoxy)benzoate
CID 139890645
butyl 4-[butoxy(hydroxy)methyl]benzoate
CID 134568842
ditetradecyl benzene-1,4-dicarboxylate
CID 19868359
4-O-dodecyl 1-O-hexyl benzene-1,4-dicarboxylate
CID 91724658
pentyl 4-[4-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]benzoate
CID 139683062

Frequently Asked Questions

What is the IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate?
The IUPAC name of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate (CID 91743288) is 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate.
What is the SMILES notation for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate?
The canonical SMILES for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate is CCCCOC(=O)c1ccc(C(=O)OC(CBr)C(F)(F)F)cc1.
What is the InChIKey of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate?
The InChIKey is UAVCNDLDPICQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrF3O4/c1-2-3-8-22-13(20)10-4-6-11(7-5-10)14(21)23-12(9-16)15(17,18)19/h4-7,12H,2-3,8-9H2,1H3.
What are the key properties of 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate?
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate has a molecular weight of 397.19 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-butyl benzene-1,4-dicarboxylate is sourced from PubChem (CID 91743288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).