2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate

C24H17F7O2 — CID 57166913

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate
SMILESCc1cc(F)ccc1-c1ccccc1C(=O)OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17F7O2/c1-14-10-18(25)6-7-19(14)20-4-2-3-5-21(20)22(32)33-9-8-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h2-7,10-13H,8-9H2,1H3
InChIKeyHGKOLDDTPIBHNZ-UHFFFAOYSA-N
MW470.38 g/mol
LogP7.24
Rot. Bonds5

About 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate

2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate (PubChem CID 57166913) has the molecular formula C24H17F7O2 and a molecular weight of 470.38 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate
PubChem CID57166913
Molecular FormulaC24H17F7O2
Molecular Weight470.38 g/mol
Exact Mass470.11
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate
SMILESCc1cc(F)ccc1-c1ccccc1C(=O)OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C24H17F7O2/c1-14-10-18(25)6-7-19(14)20-4-2-3-5-21(20)22(32)33-9-8-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h2-7,10-13H,8-9H2,1H3
InChIKeyHGKOLDDTPIBHNZ-UHFFFAOYSA-N
XLogP7.24
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.38
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate (CID 57166913) is 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate is Cc1cc(F)ccc1-c1ccccc1C(=O)OCCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate?
The InChIKey is HGKOLDDTPIBHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F7O2/c1-14-10-18(25)6-7-19(14)20-4-2-3-5-21(20)22(32)33-9-8-15-11-16(23(26,27)28)13-17(12-15)24(29,30)31/h2-7,10-13H,8-9H2,1H3.
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate?
2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate has a molecular weight of 470.38 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]ethyl 2-(4-fluoro-2-methylphenyl)benzoate is sourced from PubChem (CID 57166913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).