ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate

C14H16ClF3O2 — CID 160503821

IUPACethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3O2/c1-2-20-13(19)6-4-3-5-10-7-8-12(15)11(9-10)14(16,17)18/h7-9H,2-6H2,1H3
InChIKeyQSCYPAREAXNELN-UHFFFAOYSA-N
MW308.73 g/mol
LogP4.63
Rot. Bonds6

About ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate

ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate (PubChem CID 160503821) has the molecular formula C14H16ClF3O2 and a molecular weight of 308.73 g/mol. Its IUPAC name is ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Nameethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate
PubChem CID160503821
Molecular FormulaC14H16ClF3O2
Molecular Weight308.73 g/mol
Exact Mass308.08
IUPAC Nameethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate
SMILESCCOC(=O)CCCCc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C14H16ClF3O2/c1-2-20-13(19)6-4-3-5-10-7-8-12(15)11(9-10)14(16,17)18/h7-9H,2-6H2,1H3
InChIKeyQSCYPAREAXNELN-UHFFFAOYSA-N
XLogP4.63
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate (CID 160503821) is ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate is CCOC(=O)CCCCc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is QSCYPAREAXNELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClF3O2/c1-2-20-13(19)6-4-3-5-10-7-8-12(15)11(9-10)14(16,17)18/h7-9H,2-6H2,1H3.
What are the key properties of ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate?
ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 308.73 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-chloro-3-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 160503821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).