4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

C18H16BrFO4 — CID 174745733

IUPAC4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(F)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1CCBr
InChIInChI=1S/C18H16BrFO4/c1-10-2-5-16(20)15(13(10)6-7-19)8-11-3-4-12(17(21)22)9-14(11)18(23)24/h2-5,9H,6-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyYWHJQVYKMHVMBU-UHFFFAOYSA-N
MW395.22 g/mol
LogP4.06
Rot. Bonds6

About 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid

4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174745733) has the molecular formula C18H16BrFO4 and a molecular weight of 395.22 g/mol. Its IUPAC name is 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174745733
Molecular FormulaC18H16BrFO4
Molecular Weight395.22 g/mol
Exact Mass394.02
IUPAC Name4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1ccc(F)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1CCBr
InChIInChI=1S/C18H16BrFO4/c1-10-2-5-16(20)15(13(10)6-7-19)8-11-3-4-12(17(21)22)9-14(11)18(23)24/h2-5,9H,6-8H2,1H3,(H,21,22)(H,23,24)
InChIKeyYWHJQVYKMHVMBU-UHFFFAOYSA-N
XLogP4.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.22
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174745742
4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174814663
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-[2-(4-amino-3-methylphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174481865
4-(2-aminoethyl)-3-fluorobenzoic acid
CID 68728467
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
4-(2,6-difluoro-3-methylphenyl)-3-fluorobenzoic acid
CID 82822983
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
cyclohexane;4-methylbenzene-1,3-dicarboxylic acid
CID 174566305
4-fluoro-3-propylbenzoic acid
CID 11745258
3-methyl-4-(2,2,2-trifluoroethyl)benzoic acid
CID 91883693

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174745733) is 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is Cc1ccc(F)c(Cc2ccc(C(=O)O)cc2C(=O)O)c1CCBr.
What is the InChIKey of 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is YWHJQVYKMHVMBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrFO4/c1-10-2-5-16(20)15(13(10)6-7-19)8-11-3-4-12(17(21)22)9-14(11)18(23)24/h2-5,9H,6-8H2,1H3,(H,21,22)(H,23,24).
What are the key properties of 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 395.22 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-bromoethyl)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174745733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).