2-fluoro-2-(3-methylcyclohexylidene)acetic acid

C9H13FO2 — CID 79729731

IUPAC2-fluoro-2-(3-methylcyclohexylidene)acetic acid
SMILESCC1CCCC(=C(F)C(=O)O)C1
InChIInChI=1S/C9H13FO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHNROTLZCKHSGCJ-UHFFFAOYSA-N
MW172.20 g/mol
LogP2.50
Rot. Bonds1

About 2-fluoro-2-(3-methylcyclohexylidene)acetic acid

2-fluoro-2-(3-methylcyclohexylidene)acetic acid (PubChem CID 79729731) has the molecular formula C9H13FO2 and a molecular weight of 172.20 g/mol. Its IUPAC name is 2-fluoro-2-(3-methylcyclohexylidene)acetic acid.

Molecular Properties

Compound Name2-fluoro-2-(3-methylcyclohexylidene)acetic acid
PubChem CID79729731
Molecular FormulaC9H13FO2
Molecular Weight172.20 g/mol
Exact Mass172.09
IUPAC Name2-fluoro-2-(3-methylcyclohexylidene)acetic acid
SMILESCC1CCCC(=C(F)C(=O)O)C1
InChIInChI=1S/C9H13FO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12)
InChIKeyHNROTLZCKHSGCJ-UHFFFAOYSA-N
XLogP2.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.20
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-(3-methylcyclohexylidene)acetic acid?
The IUPAC name of 2-fluoro-2-(3-methylcyclohexylidene)acetic acid (CID 79729731) is 2-fluoro-2-(3-methylcyclohexylidene)acetic acid.
What is the SMILES notation for 2-fluoro-2-(3-methylcyclohexylidene)acetic acid?
The canonical SMILES for 2-fluoro-2-(3-methylcyclohexylidene)acetic acid is CC1CCCC(=C(F)C(=O)O)C1.
What is the InChIKey of 2-fluoro-2-(3-methylcyclohexylidene)acetic acid?
The InChIKey is HNROTLZCKHSGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO2/c1-6-3-2-4-7(5-6)8(10)9(11)12/h6H,2-5H2,1H3,(H,11,12).
What are the key properties of 2-fluoro-2-(3-methylcyclohexylidene)acetic acid?
2-fluoro-2-(3-methylcyclohexylidene)acetic acid has a molecular weight of 172.20 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-(3-methylcyclohexylidene)acetic acid is sourced from PubChem (CID 79729731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).