2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid

C11H13FO2 — CID 123942878

IUPAC2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC(C)(F)C=CC=C1
InChIInChI=1S/C11H13FO2/c1-8(10(13)14)9-5-3-4-6-11(2,12)7-9/h3-8H,1-2H3,(H,13,14)
InChIKeySBWSAGPINDGJLM-UHFFFAOYSA-N
MW196.22 g/mol
LogP2.49
Rot. Bonds2

About 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid

2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid (PubChem CID 123942878) has the molecular formula C11H13FO2 and a molecular weight of 196.22 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid
PubChem CID123942878
Molecular FormulaC11H13FO2
Molecular Weight196.22 g/mol
Exact Mass196.09
IUPAC Name2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid
SMILESCC(C(=O)O)C1=CC(C)(F)C=CC=C1
InChIInChI=1S/C11H13FO2/c1-8(10(13)14)9-5-3-4-6-11(2,12)7-9/h3-8H,1-2H3,(H,13,14)
InChIKeySBWSAGPINDGJLM-UHFFFAOYSA-N
XLogP2.49
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.22
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[[3-methyl-3-(trifluoromethyl)cyclohepta-1,4,6-trien-1-yl]-prop-2-enoylamino]propanoic acid
CID 162613245
2-[4-(1-carboxyethyl)phenyl]propanoic acid
CID 601009
2-phenylpropanoic acid;hydrate
CID 139796091
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025
6-fluoro-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 67238037
(2S)-2-(4-fluoronaphthalen-1-yl)propanoic acid
CID 86333572
2-(2,5-dihydroxy-4-methylphenyl)propanoic acid
CID 23177136
2-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
2-(5-hydroxy-2,3,4-trimethylphenyl)propanoic acid
CID 121015128
alumane;2-fluoropropanoic acid
CID 173229818
fluoromethane;2-hydroxypropanoic acid
CID 174688580

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid?
The IUPAC name of 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid (CID 123942878) is 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid.
What is the SMILES notation for 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid?
The canonical SMILES for 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid is CC(C(=O)O)C1=CC(C)(F)C=CC=C1.
What is the InChIKey of 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid?
The InChIKey is SBWSAGPINDGJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO2/c1-8(10(13)14)9-5-3-4-6-11(2,12)7-9/h3-8H,1-2H3,(H,13,14).
What are the key properties of 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid?
2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid has a molecular weight of 196.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylcyclohepta-1,4,6-trien-1-yl)propanoic acid is sourced from PubChem (CID 123942878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).