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

C12H19FO2 — CID 165474239

IUPAC2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C12H19FO2/c1-9(13)12(8-10(14)15)6-4-11(2,3)5-7-12/h1,4-8H2,2-3H3,(H,14,15)
InChIKeyVNUXARHGWNMLSB-UHFFFAOYSA-N
MW214.28 g/mol
LogP3.53
Rot. Bonds3

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

2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid (PubChem CID 165474239) has the molecular formula C12H19FO2 and a molecular weight of 214.28 g/mol. Its IUPAC name is 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid
PubChem CID165474239
Molecular FormulaC12H19FO2
Molecular Weight214.28 g/mol
Exact Mass214.14
IUPAC Name2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid
SMILESC=C(F)C1(CC(=O)O)CCC(C)(C)CC1
InChIInChI=1S/C12H19FO2/c1-9(13)12(8-10(14)15)6-4-11(2,3)5-7-12/h1,4-8H2,2-3H3,(H,14,15)
InChIKeyVNUXARHGWNMLSB-UHFFFAOYSA-N
XLogP3.53
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 ≤ 53.53
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)-4,4-dimethylcyclohexyl]acetic acid?
The IUPAC name of 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid (CID 165474239) is 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid?
The canonical SMILES for 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid is C=C(F)C1(CC(=O)O)CCC(C)(C)CC1.
What is the InChIKey of 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid?
The InChIKey is VNUXARHGWNMLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FO2/c1-9(13)12(8-10(14)15)6-4-11(2,3)5-7-12/h1,4-8H2,2-3H3,(H,14,15).
What are the key properties of 2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid?
2-[1-(1-fluoroethenyl)-4,4-dimethylcyclohexyl]acetic acid has a molecular weight of 214.28 g/mol, XLogP of 3.53, 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)-4,4-dimethylcyclohexyl]acetic acid is sourced from PubChem (CID 165474239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).