2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid

C9H11FO2 — CID 89297544

IUPAC2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESCC1=C(F)CCC(CC(=O)O)=C1
InChIInChI=1S/C9H11FO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyLXNJUOQSJOGXTQ-UHFFFAOYSA-N
MW170.18 g/mol
LogP2.42
Rot. Bonds2

About 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid

2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid (PubChem CID 89297544) has the molecular formula C9H11FO2 and a molecular weight of 170.18 g/mol. Its IUPAC name is 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid.

Molecular Properties

Compound Name2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid
PubChem CID89297544
Molecular FormulaC9H11FO2
Molecular Weight170.18 g/mol
Exact Mass170.07
IUPAC Name2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid
SMILESCC1=C(F)CCC(CC(=O)O)=C1
InChIInChI=1S/C9H11FO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h4H,2-3,5H2,1H3,(H,11,12)
InChIKeyLXNJUOQSJOGXTQ-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.18
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The IUPAC name of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid (CID 89297544) is 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid.
What is the SMILES notation for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The canonical SMILES for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid is CC1=C(F)CCC(CC(=O)O)=C1.
What is the InChIKey of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid?
The InChIKey is LXNJUOQSJOGXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FO2/c1-6-4-7(5-9(11)12)2-3-8(6)10/h4H,2-3,5H2,1H3,(H,11,12).
What are the key properties of 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid?
2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid has a molecular weight of 170.18 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-3-methylcyclohexa-1,3-dien-1-yl)acetic acid is sourced from PubChem (CID 89297544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).