ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate

C18H17F3O2 — CID 118033133

IUPACethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O2/c1-2-23-17(22)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19,20)21/h5-12H,2-4H2,1H3
InChIKeyBAWUYZUYPGRXQD-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.67
Rot. Bonds5

About ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate

ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate (PubChem CID 118033133) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
PubChem CID118033133
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Nameethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
SMILESCCOC(=O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C18H17F3O2/c1-2-23-17(22)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19,20)21/h5-12H,2-4H2,1H3
InChIKeyBAWUYZUYPGRXQD-UHFFFAOYSA-N
XLogP4.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

ethyl 4-(2-hydroxyethyl)benzoate
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[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
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CID 151091518
ethyl 3-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrrole-2-carboxylate
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[2-(ethoxycarbonylamino)-2-oxoethyl] 4-(trifluoromethyl)benzoate
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CID 59479842
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate?
The IUPAC name of ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate (CID 118033133) is ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate.
What is the SMILES notation for ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate?
The canonical SMILES for ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate is CCOC(=O)c1ccc(CCc2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate?
The InChIKey is BAWUYZUYPGRXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-2-23-17(22)15-9-5-13(6-10-15)3-4-14-7-11-16(12-8-14)18(19,20)21/h5-12H,2-4H2,1H3.
What are the key properties of ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate?
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate has a molecular weight of 322.33 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate is sourced from PubChem (CID 118033133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).