2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid

C12H19FO2 — CID 165474238

IUPAC2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CCC(C)C(C)C1
InChIInChI=1S/C12H19FO2/c1-8-4-5-12(10(3)13,6-9(8)2)7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyWFEQXKXGODTNDN-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.39
Rot. Bonds3

About 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid

2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid (PubChem CID 165474238) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid
PubChem CID165474238
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CCC(C)C(C)C1
InChIInChI=1S/C12H19FO2/c1-8-4-5-12(10(3)13,6-9(8)2)7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeyWFEQXKXGODTNDN-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid (CID 165474238) is 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid is C=C(F)C1(CC(=O)O)CCC(C)C(C)C1.
What is the InChIKey of 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid?
The InChIKey is WFEQXKXGODTNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-8-4-5-12(10(3)13,6-9(8)2)7-11(14)15/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid?
2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid has a molecular weight of 214.28 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-fluoroethenyl)-3,4-dimethylcyclohexyl]acetic acid is sourced from PubChem (CID 165474238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).