2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid

C12H16F2O3 — CID 174428673

IUPAC2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid
SMILESCOC1=C(C(C(=O)O)C(C)C)C=CC(F)(F)C1
InChIInChI=1S/C12H16F2O3/c1-7(2)10(11(15)16)8-4-5-12(13,14)6-9(8)17-3/h4-5,7,10H,6H2,1-3H3,(H,15,16)
InChIKeyFJLBOWNLPLKTNT-UHFFFAOYSA-N
MW246.25 g/mol
LogP2.84
Rot. Bonds4

About 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid

2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid (PubChem CID 174428673) has the molecular formula C12H16F2O3 and a molecular weight of 246.25 g/mol. Its IUPAC name is 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid
PubChem CID174428673
Molecular FormulaC12H16F2O3
Molecular Weight246.25 g/mol
Exact Mass246.11
IUPAC Name2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid
SMILESCOC1=C(C(C(=O)O)C(C)C)C=CC(F)(F)C1
InChIInChI=1S/C12H16F2O3/c1-7(2)10(11(15)16)8-4-5-12(13,14)6-9(8)17-3/h4-5,7,10H,6H2,1-3H3,(H,15,16)
InChIKeyFJLBOWNLPLKTNT-UHFFFAOYSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid?
The IUPAC name of 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid (CID 174428673) is 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid.
What is the SMILES notation for 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid?
The canonical SMILES for 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid is COC1=C(C(C(=O)O)C(C)C)C=CC(F)(F)C1.
What is the InChIKey of 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid?
The InChIKey is FJLBOWNLPLKTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2O3/c1-7(2)10(11(15)16)8-4-5-12(13,14)6-9(8)17-3/h4-5,7,10H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid?
2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid has a molecular weight of 246.25 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluoro-2-methoxycyclohexa-1,5-dien-1-yl)-3-methylbutanoic acid is sourced from PubChem (CID 174428673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).