2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid

C10H9F3O3 — CID 143237790

IUPAC2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid
SMILESO=C(O)CC1=CC=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(4-5-8)6-9(14)15/h1,3-5H,2,6H2,(H,14,15)
InChIKeyFVUMGHZTIOSSIS-UHFFFAOYSA-N
MW234.17 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid

2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid (PubChem CID 143237790) has the molecular formula C10H9F3O3 and a molecular weight of 234.17 g/mol. Its IUPAC name is 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid
PubChem CID143237790
Molecular FormulaC10H9F3O3
Molecular Weight234.17 g/mol
Exact Mass234.05
IUPAC Name2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid
SMILESO=C(O)CC1=CC=C(OC(F)(F)F)C=CC1
InChIInChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(4-5-8)6-9(14)15/h1,3-5H,2,6H2,(H,14,15)
InChIKeyFVUMGHZTIOSSIS-UHFFFAOYSA-N
XLogP2.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid?
The IUPAC name of 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid (CID 143237790) is 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid is O=C(O)CC1=CC=C(OC(F)(F)F)C=CC1.
What is the InChIKey of 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid?
The InChIKey is FVUMGHZTIOSSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F3O3/c11-10(12,13)16-8-3-1-2-7(4-5-8)6-9(14)15/h1,3-5H,2,6H2,(H,14,15).
What are the key properties of 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid?
2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid has a molecular weight of 234.17 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethoxy)cyclohepta-1,3,5-trien-1-yl]acetic acid is sourced from PubChem (CID 143237790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).