4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid

C11H10BrFO2 — CID 118353727

IUPAC4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CBr)cc1F
InChIInChI=1S/C11H10BrFO2/c12-5-7-3-10(13)9(11(14)15)4-8(7)6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyYUORPCGJPSSBJP-UHFFFAOYSA-N
MW273.10 g/mol
LogP3.30
Rot. Bonds3

About 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid

4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid (PubChem CID 118353727) has the molecular formula C11H10BrFO2 and a molecular weight of 273.10 g/mol. Its IUPAC name is 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
PubChem CID118353727
Molecular FormulaC11H10BrFO2
Molecular Weight273.10 g/mol
Exact Mass271.98
IUPAC Name4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CBr)cc1F
InChIInChI=1S/C11H10BrFO2/c12-5-7-3-10(13)9(11(14)15)4-8(7)6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15)
InChIKeyYUORPCGJPSSBJP-UHFFFAOYSA-N
XLogP3.30
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.10
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(bromomethyl)-2,4-difluorobenzoic acid
CID 66524399
5-cyclopropyl-4-[(3,5-dichlorophenoxy)methyl]-2-fluorobenzoic acid
CID 90021192
5-cyclopropyl-4-[[4-(3,5-dichlorophenoxy)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 146462015
4-butoxy-5-cyclopropyl-2-fluorobenzoic acid
CID 86703758
5-(bromomethyl)-2-fluoro-4-methoxybenzoic acid
CID 171025252
5-cyclopropyl-4-[[(5S)-3-(3,5-dichlorophenoxy)-8-azabicyclo[3.2.1]octan-8-yl]methyl]-2-fluorobenzoic acid
CID 126732930
5-bromo-4-ethyl-2-fluorobenzoic acid
CID 58909932
2-cyclopropyl-5-fluorobenzoic acid
CID 62490498
5-cyclopropyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 174984705
5-cyclopropyl-4-[[5-(3,5-dichlorophenoxy)-2H-pyridin-1-yl]methyl]-2-fluorobenzoic acid
CID 118353897
5-(bromomethyl)-2-(difluoromethyl)-6-fluoropyridine-3-carboxylic acid
CID 130081975
2-(bromomethyl)-4-chloro-5-fluorobenzoic acid
CID 171019929

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid?
The IUPAC name of 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid (CID 118353727) is 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid.
What is the SMILES notation for 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid?
The canonical SMILES for 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CBr)cc1F.
What is the InChIKey of 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid?
The InChIKey is YUORPCGJPSSBJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFO2/c12-5-7-3-10(13)9(11(14)15)4-8(7)6-1-2-6/h3-4,6H,1-2,5H2,(H,14,15).
What are the key properties of 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid?
4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid has a molecular weight of 273.10 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-cyclopropyl-2-fluorobenzoic acid is sourced from PubChem (CID 118353727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).