methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate

C13H15F3O2 — CID 11737051

IUPACmethyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-9(8-12(17)18-2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyGYRJAWQSLHJERP-VIFPVBQESA-N
MW260.25 g/mol
LogP3.76
Rot. Bonds4

About methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate

methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 11737051) has the molecular formula C13H15F3O2 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate
PubChem CID11737051
Molecular FormulaC13H15F3O2
Molecular Weight260.25 g/mol
Exact Mass260.10
IUPAC Namemethyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCC[C@@H](CC(=O)OC)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O2/c1-3-9(8-12(17)18-2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1
InChIKeyGYRJAWQSLHJERP-VIFPVBQESA-N
XLogP3.76
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Iophendylate
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Methyl 3-phenylpropionate
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Ethyl 3-phenylpropionate
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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate (CID 11737051) is methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate is CC[C@@H](CC(=O)OC)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is GYRJAWQSLHJERP-VIFPVBQESA-N. The full InChI is InChI=1S/C13H15F3O2/c1-3-9(8-12(17)18-2)10-4-6-11(7-5-10)13(14,15)16/h4-7,9H,3,8H2,1-2H3/t9-/m0/s1.
What are the key properties of methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate?
methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 260.25 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 11737051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).