2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid

C9H8F4O2 — CID 163822432

IUPAC2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC(C(F)(F)F)=C(F)C1
InChIInChI=1S/C9H8F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-2,5H,3-4H2,(H,14,15)
InChIKeyNWOFDUVYKKRDSQ-UHFFFAOYSA-N
MW224.15 g/mol
LogP2.82
Rot. Bonds2

About 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid

2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid (PubChem CID 163822432) has the molecular formula C9H8F4O2 and a molecular weight of 224.15 g/mol. Its IUPAC name is 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
PubChem CID163822432
Molecular FormulaC9H8F4O2
Molecular Weight224.15 g/mol
Exact Mass224.05
IUPAC Name2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid
SMILESO=C(O)CC1C=CC(C(F)(F)F)=C(F)C1
InChIInChI=1S/C9H8F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-2,5H,3-4H2,(H,14,15)
InChIKeyNWOFDUVYKKRDSQ-UHFFFAOYSA-N
XLogP2.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.15
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The IUPAC name of 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid (CID 163822432) is 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid.
What is the SMILES notation for 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The canonical SMILES for 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid is O=C(O)CC1C=CC(C(F)(F)F)=C(F)C1.
What is the InChIKey of 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
The InChIKey is NWOFDUVYKKRDSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F4O2/c10-7-3-5(4-8(14)15)1-2-6(7)9(11,12)13/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid?
2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid has a molecular weight of 224.15 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]acetic acid is sourced from PubChem (CID 163822432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).