4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid

C10H13F3O2 — CID 66827603

IUPAC4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c11-10(12,13)6-5-7-1-3-8(4-2-7)9(14)15/h5,8H,1-4,6H2,(H,14,15)/b7-5-
InChIKeyZZVWYEHVMZSORW-ALCCZGGFSA-N
MW222.21 g/mol
LogP3.14
Rot. Bonds2

About 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid

4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid (PubChem CID 66827603) has the molecular formula C10H13F3O2 and a molecular weight of 222.21 g/mol. Its IUPAC name is 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid
PubChem CID66827603
Molecular FormulaC10H13F3O2
Molecular Weight222.21 g/mol
Exact Mass222.09
IUPAC Name4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(=CCC(F)(F)F)CC1
InChIInChI=1S/C10H13F3O2/c11-10(12,13)6-5-7-1-3-8(4-2-7)9(14)15/h5,8H,1-4,6H2,(H,14,15)/b7-5-
InChIKeyZZVWYEHVMZSORW-ALCCZGGFSA-N
XLogP3.14
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.21
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid (CID 66827603) is 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid is O=C(O)C1CCC(=CCC(F)(F)F)CC1.
What is the InChIKey of 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid?
The InChIKey is ZZVWYEHVMZSORW-ALCCZGGFSA-N. The full InChI is InChI=1S/C10H13F3O2/c11-10(12,13)6-5-7-1-3-8(4-2-7)9(14)15/h5,8H,1-4,6H2,(H,14,15)/b7-5-.
What are the key properties of 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid?
4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid has a molecular weight of 222.21 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,3,3-trifluoropropylidene)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 66827603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).