1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

C13H11ClF4O4 — CID 91732359

IUPAC1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)Oc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C13H11ClF4O4/c1-7(13(16,17)18)21-10(19)5-6-11(20)22-12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3
InChIKeyTYKLXAZAHIYTFJ-UHFFFAOYSA-N
MW342.67 g/mol
LogP3.66
Rot. Bonds5

About 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate

1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (PubChem CID 91732359) has the molecular formula C13H11ClF4O4 and a molecular weight of 342.67 g/mol. Its IUPAC name is 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.

Molecular Properties

Compound Name1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
PubChem CID91732359
Molecular FormulaC13H11ClF4O4
Molecular Weight342.67 g/mol
Exact Mass342.03
IUPAC Name1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate
SMILESCC(OC(=O)CCC(=O)Oc1c(F)cccc1Cl)C(F)(F)F
InChIInChI=1S/C13H11ClF4O4/c1-7(13(16,17)18)21-10(19)5-6-11(20)22-12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3
InChIKeyTYKLXAZAHIYTFJ-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.67
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-(2-chloro-6-fluorophenyl) 5-O-(2,4-dimethylpentan-3-yl) pentanedioate
CID 91738017
1-O-(2-chloro-6-fluorophenyl) 4-O-heptan-3-yl butanedioate
CID 91736515
1-O-(2-chloro-6-fluorophenyl) 4-O-(2,4,6-trichlorophenyl) butanedioate
CID 91692765
4-O-(2-chloro-6-fluorophenyl) 1-O-(2,3,4-trifluorophenyl) butanedioate
CID 91736678
5-O-(2-chloro-6-fluorophenyl) 1-O-(2-methoxyphenyl) pentanedioate
CID 91712401
5-O-(2-chloro-6-fluorophenyl) 1-O-(2,2-dichloroethyl) pentanedioate
CID 91709321
5-O-(2-chloro-6-fluorophenyl) 1-O-(3-chlorophenyl) pentanedioate
CID 91692622
5-O-(2-chloro-6-fluorophenyl) 1-O-dodecyl pentanedioate
CID 91705818
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-pent-2-enyl] pentanedioate
CID 91706459
5-O-(2-chloro-6-fluorophenyl) 1-O-[(E)-hex-2-enyl] pentanedioate
CID 91706713
[3-chloro-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate
CID 90031619

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The IUPAC name of 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate (CID 91732359) is 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate.
What is the SMILES notation for 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The canonical SMILES for 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is CC(OC(=O)CCC(=O)Oc1c(F)cccc1Cl)C(F)(F)F.
What is the InChIKey of 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
The InChIKey is TYKLXAZAHIYTFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF4O4/c1-7(13(16,17)18)21-10(19)5-6-11(20)22-12-8(14)3-2-4-9(12)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate?
1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate has a molecular weight of 342.67 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-chloro-6-fluorophenyl) 4-O-(1,1,1-trifluoropropan-2-yl) butanedioate is sourced from PubChem (CID 91732359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).