2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid

C18H17F3O2 — CID 54087785

IUPAC2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid
SMILESCc1cc(CC(F)(F)F)cc(C(C(=O)O)c2ccccc2)c1C
InChIInChI=1S/C18H17F3O2/c1-11-8-13(10-18(19,20)21)9-15(12(11)2)16(17(22)23)14-6-4-3-5-7-14/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyMRRVDGJNUOJKBZ-UHFFFAOYSA-N
MW322.33 g/mol
LogP4.62
Rot. Bonds4

About 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid

2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid (PubChem CID 54087785) has the molecular formula C18H17F3O2 and a molecular weight of 322.33 g/mol. Its IUPAC name is 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid
PubChem CID54087785
Molecular FormulaC18H17F3O2
Molecular Weight322.33 g/mol
Exact Mass322.12
IUPAC Name2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid
SMILESCc1cc(CC(F)(F)F)cc(C(C(=O)O)c2ccccc2)c1C
InChIInChI=1S/C18H17F3O2/c1-11-8-13(10-18(19,20)21)9-15(12(11)2)16(17(22)23)14-6-4-3-5-7-14/h3-9,16H,10H2,1-2H3,(H,22,23)
InChIKeyMRRVDGJNUOJKBZ-UHFFFAOYSA-N
XLogP4.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

Ibuprofen, (+-)-
CID 3672
1-Naphthaleneacetic Acid
CID 6862
Felbinac
CID 3332
Flurbiprofen
CID 3394
Dexibuprofen
CID 39912
Dehydroabietic Acid
CID 94391
Esflurbiprofen
CID 72099
Tarenflurbil
CID 92337
Ibuprofen, (-)-
CID 114864
Ibufenac
CID 15250
Diphenylacetic Acid
CID 8333
Pelubiprofen
CID 5282203

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid?
The IUPAC name of 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid (CID 54087785) is 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid.
What is the SMILES notation for 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid?
The canonical SMILES for 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid is Cc1cc(CC(F)(F)F)cc(C(C(=O)O)c2ccccc2)c1C.
What is the InChIKey of 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid?
The InChIKey is MRRVDGJNUOJKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3O2/c1-11-8-13(10-18(19,20)21)9-15(12(11)2)16(17(22)23)14-6-4-3-5-7-14/h3-9,16H,10H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid?
2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid has a molecular weight of 322.33 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-dimethyl-5-(2,2,2-trifluoroethyl)phenyl]-2-phenylacetic acid is sourced from PubChem (CID 54087785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).