methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate

C17H14ClF3O3 — CID 154717092

IUPACmethyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc(CC(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3O3/c1-24-15(22)12-4-2-11(3-5-12)10-16(23,17(19,20)21)13-6-8-14(18)9-7-13/h2-9,23H,10H2,1H3
InChIKeySRXJLLDGXJSNSM-UHFFFAOYSA-N
MW358.74 g/mol
LogP4.12
Rot. Bonds4

About methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate

methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate (PubChem CID 154717092) has the molecular formula C17H14ClF3O3 and a molecular weight of 358.74 g/mol. Its IUPAC name is methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate
PubChem CID154717092
Molecular FormulaC17H14ClF3O3
Molecular Weight358.74 g/mol
Exact Mass358.06
IUPAC Namemethyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate
SMILESCOC(=O)c1ccc(CC(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1
InChIInChI=1S/C17H14ClF3O3/c1-24-15(22)12-4-2-11(3-5-12)10-16(23,17(19,20)21)13-6-8-14(18)9-7-13/h2-9,23H,10H2,1H3
InChIKeySRXJLLDGXJSNSM-UHFFFAOYSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.74
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate?
The IUPAC name of methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate (CID 154717092) is methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate?
The canonical SMILES for methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate is COC(=O)c1ccc(CC(O)(c2ccc(Cl)cc2)C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate?
The InChIKey is SRXJLLDGXJSNSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3O3/c1-24-15(22)12-4-2-11(3-5-12)10-16(23,17(19,20)21)13-6-8-14(18)9-7-13/h2-9,23H,10H2,1H3.
What are the key properties of methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate?
methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate has a molecular weight of 358.74 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-chlorophenyl)-3,3,3-trifluoro-2-hydroxypropyl]benzoate is sourced from PubChem (CID 154717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).