2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

C14H11FO2 — CID 174398665

IUPAC2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCc1cc2cc-2c1.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C7H6/c8-6-4-2-1-3-5(6)7(9)10;1-5-2-6-4-7(6)3-5/h1-4H,(H,9,10);2-4H,1H3
InChIKeyOPLLBNCQTIUWPK-UHFFFAOYSA-N
MW230.24 g/mol
LogP3.50
Rot. Bonds1

About 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene

2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (PubChem CID 174398665) has the molecular formula C14H11FO2 and a molecular weight of 230.24 g/mol. Its IUPAC name is 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.

Molecular Properties

Compound Name2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
PubChem CID174398665
Molecular FormulaC14H11FO2
Molecular Weight230.24 g/mol
Exact Mass230.07
IUPAC Name2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene
SMILESCc1cc2cc-2c1.O=C(O)c1ccccc1F
InChIInChI=1S/C7H5FO2.C7H6/c8-6-4-2-1-3-5(6)7(9)10;1-5-2-6-4-7(6)3-5/h1-4H,(H,9,10);2-4H,1H3
InChIKeyOPLLBNCQTIUWPK-UHFFFAOYSA-N
XLogP3.50
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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2-fluoro-5-[(3-methylphenyl)sulfanylmethyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The IUPAC name of 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene (CID 174398665) is 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene.
What is the SMILES notation for 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The canonical SMILES for 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is Cc1cc2cc-2c1.O=C(O)c1ccccc1F.
What is the InChIKey of 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
The InChIKey is OPLLBNCQTIUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5FO2.C7H6/c8-6-4-2-1-3-5(6)7(9)10;1-5-2-6-4-7(6)3-5/h1-4H,(H,9,10);2-4H,1H3.
What are the key properties of 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene?
2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene has a molecular weight of 230.24 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluorobenzoic acid;3-methylbicyclo[3.1.0]hexa-1(6),2,4-triene is sourced from PubChem (CID 174398665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).