(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

C10H4ClF7O2 — CID 91742559

IUPAC(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4ClF7O2/c11-5-2-1-3-6(4-5)20-7(19)8(12,13)9(14,15)10(16,17)18/h1-4H
InChIKeyJTYHYRBWKFYRMF-UHFFFAOYSA-N
MW324.58 g/mol
LogP4.08
Rot. Bonds3

About (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate

(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91742559) has the molecular formula C10H4ClF7O2 and a molecular weight of 324.58 g/mol. Its IUPAC name is (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91742559
Molecular FormulaC10H4ClF7O2
Molecular Weight324.58 g/mol
Exact Mass323.98
IUPAC Name(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(Oc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H4ClF7O2/c11-5-2-1-3-6(4-5)20-7(19)8(12,13)9(14,15)10(16,17)18/h1-4H
InChIKeyJTYHYRBWKFYRMF-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.58
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chlorophenoxy)carbonyl-1,1,1,3,3,3-hexafluoropropan-2-olate
CID 167333709
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
[(3-chlorophenyl)-phenylmethyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 101487808
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
(3-chlorophenyl) 2,2,2-trichloroethyl carbonate
CID 91713201
[3-tert-butyl-4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91695236
(3-chlorophenyl) 2-hydroxyacetate
CID 130620336
(3-chlorophenyl) prop-2-enoate
CID 10241458
(3-chlorophenyl) 3-chlorobenzoate
CID 15128068
[4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)naphthalen-2-yl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91745994
[3-(2,2,3,3,4,4,4-heptafluorobutanoyl)phenyl] acetate
CID 146010600

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91742559) is (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(Oc1cccc(Cl)c1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is JTYHYRBWKFYRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClF7O2/c11-5-2-1-3-6(4-5)20-7(19)8(12,13)9(14,15)10(16,17)18/h1-4H.
What are the key properties of (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate?
(3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 324.58 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91742559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).