2-[4-(trifluoromethyl)cyclohexylidene]acetic acid

C9H11F3O2 — CID 64755872

IUPAC2-[4-(trifluoromethyl)cyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h5,7H,1-4H2,(H,13,14)/b6-5-
InChIKeyPSWZSWPMZLKFEC-WAYWQWQTSA-N
MW208.18 g/mol
LogP2.75
Rot. Bonds1

About 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid

2-[4-(trifluoromethyl)cyclohexylidene]acetic acid (PubChem CID 64755872) has the molecular formula C9H11F3O2 and a molecular weight of 208.18 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-[4-(trifluoromethyl)cyclohexylidene]acetic acid
PubChem CID64755872
Molecular FormulaC9H11F3O2
Molecular Weight208.18 g/mol
Exact Mass208.07
IUPAC Name2-[4-(trifluoromethyl)cyclohexylidene]acetic acid
SMILESO=C(O)C=C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C9H11F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h5,7H,1-4H2,(H,13,14)/b6-5-
InChIKeyPSWZSWPMZLKFEC-WAYWQWQTSA-N
XLogP2.75
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.18
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid?
The IUPAC name of 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid (CID 64755872) is 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid.
What is the SMILES notation for 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid?
The canonical SMILES for 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid is O=C(O)C=C1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid?
The InChIKey is PSWZSWPMZLKFEC-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H11F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h5,7H,1-4H2,(H,13,14)/b6-5-.
What are the key properties of 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid?
2-[4-(trifluoromethyl)cyclohexylidene]acetic acid has a molecular weight of 208.18 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)cyclohexylidene]acetic acid is sourced from PubChem (CID 64755872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).