2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate

C11H8ClF5O2 — CID 91715952

IUPAC2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCc1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8ClF5O2/c12-8-3-1-7(2-4-8)5-6-19-9(18)10(13,14)11(15,16)17/h1-4H,5-6H2
InChIKeyDNQGCYJHIIQJPF-UHFFFAOYSA-N
MW302.63 g/mol
LogP3.62
Rot. Bonds4

About 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate

2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91715952) has the molecular formula C11H8ClF5O2 and a molecular weight of 302.63 g/mol. Its IUPAC name is 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91715952
Molecular FormulaC11H8ClF5O2
Molecular Weight302.63 g/mol
Exact Mass302.01
IUPAC Name2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCc1ccc(Cl)cc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H8ClF5O2/c12-8-3-1-7(2-4-8)5-6-19-9(18)10(13,14)11(15,16)17/h1-4H,5-6H2
InChIKeyDNQGCYJHIIQJPF-UHFFFAOYSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.63
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-fluorophenyl)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91711360
2-(4-chlorophenyl)ethyl carbamate
CID 90103604
3-phenylpropyl 2,2,3,3,3-pentafluoropropanoate
CID 10588942
2-(4-fluorophenyl)ethyl 2,2,2-trifluoroacetate
CID 69117712
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-oxobutanoate
CID 155660628
2-(4-chlorophenyl)ethyl 3,3-dimethyl-2-methylidenebutanoate
CID 155660625
(4-chlorophenyl)methyl 2-chloro-2,2-difluoroacetate
CID 10354991
3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
CID 74965622
(E)-3-amino-1-(4-chlorophenyl)-4,4,5,5,5-pentafluoropent-2-en-1-one
CID 87527420
2-(4-chlorophenyl)ethyl 4-(4-hydroxyphenyl)benzoate
CID 22287065
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
1-chloro-4-(2-chlorosulfonyloxyethyl)benzene
CID 88684759

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate (CID 91715952) is 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCCc1ccc(Cl)cc1)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is DNQGCYJHIIQJPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF5O2/c12-8-3-1-7(2-4-8)5-6-19-9(18)10(13,14)11(15,16)17/h1-4H,5-6H2.
What are the key properties of 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate?
2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 302.63 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91715952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).