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

C15H16ClF4O3- — CID 86757645

IUPAC5-[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)[O-]
InChIInChI=1S/C15H17ClF4O3/c1-2-3-8(14(22)23)4-5-12(21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12,21H,2-5H2,1H3,(H,22,23)/p-1
InChIKeyBVNQDHDYBBZWMI-UHFFFAOYSA-M
MW355.74 g/mol
LogP3.48
Rot. Bonds7

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

5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate (PubChem CID 86757645) has the molecular formula C15H16ClF4O3- and a molecular weight of 355.74 g/mol. Its IUPAC name is 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate.

Molecular Properties

Compound Name5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate
PubChem CID86757645
Molecular FormulaC15H16ClF4O3-
Molecular Weight355.74 g/mol
Exact Mass355.07
IUPAC Name5-[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)[O-]
InChIInChI=1S/C15H17ClF4O3/c1-2-3-8(14(22)23)4-5-12(21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12,21H,2-5H2,1H3,(H,22,23)/p-1
InChIKeyBVNQDHDYBBZWMI-UHFFFAOYSA-M
XLogP3.48
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.74
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The IUPAC name of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate (CID 86757645) is 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate.
What is the SMILES notation for 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The canonical SMILES for 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)[O-].
What is the InChIKey of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
The InChIKey is BVNQDHDYBBZWMI-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H17ClF4O3/c1-2-3-8(14(22)23)4-5-12(21)9-6-10(16)13(11(17)7-9)15(18,19)20/h6-8,12,21H,2-5H2,1H3,(H,22,23)/p-1.
What are the key properties of 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate?
5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate has a molecular weight of 355.74 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-5-fluoro-4-(trifluoromethyl)phenyl]-5-hydroxy-2-propylpentanoate is sourced from PubChem (CID 86757645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).