ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate

C17H21ClF4O3 — CID 18332045

IUPACethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate
SMILESCCCC(CCC(O)c1cc(F)c(C(F)(F)F)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C17H21ClF4O3/c1-3-5-10(16(24)25-4-2)6-7-14(23)11-8-12(18)15(13(19)9-11)17(20,21)22/h8-10,14,23H,3-7H2,1-2H3
InChIKeyBHOKHFCOLDSLIK-UHFFFAOYSA-N
MW384.80 g/mol
LogP5.29
Rot. Bonds8

About ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate

ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate (PubChem CID 18332045) has the molecular formula C17H21ClF4O3 and a molecular weight of 384.80 g/mol. Its IUPAC name is ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate.

Molecular Properties

Compound Nameethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate
PubChem CID18332045
Molecular FormulaC17H21ClF4O3
Molecular Weight384.80 g/mol
Exact Mass384.11
IUPAC Nameethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate
SMILESCCCC(CCC(O)c1cc(F)c(C(F)(F)F)c(Cl)c1)C(=O)OCC
InChIInChI=1S/C17H21ClF4O3/c1-3-5-10(16(24)25-4-2)6-7-14(23)11-8-12(18)15(13(19)9-11)17(20,21)22/h8-10,14,23H,3-7H2,1-2H3
InChIKeyBHOKHFCOLDSLIK-UHFFFAOYSA-N
XLogP5.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.80
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The IUPAC name of ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate (CID 18332045) is ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate.
What is the SMILES notation for ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The canonical SMILES for ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate is CCCC(CCC(O)c1cc(F)c(C(F)(F)F)c(Cl)c1)C(=O)OCC.
What is the InChIKey of ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The InChIKey is BHOKHFCOLDSLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClF4O3/c1-3-5-10(16(24)25-4-2)6-7-14(23)11-8-12(18)15(13(19)9-11)17(20,21)22/h8-10,14,23H,3-7H2,1-2H3.
What are the key properties of ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate has a molecular weight of 384.80 g/mol, XLogP of 5.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate is sourced from PubChem (CID 18332045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).