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

C17H14BrFO4 — CID 174814663

IUPAC4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(F)ccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1CBr
InChIInChI=1S/C17H14BrFO4/c1-9-14(8-18)11(4-5-15(9)19)6-10-2-3-12(16(20)21)7-13(10)17(22)23/h2-5,7H,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyDWIBFNOZHJSZDW-UHFFFAOYSA-N
MW381.20 g/mol
LogP4.02
Rot. Bonds5

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

4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (PubChem CID 174814663) has the molecular formula C17H14BrFO4 and a molecular weight of 381.20 g/mol. Its IUPAC name is 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
PubChem CID174814663
Molecular FormulaC17H14BrFO4
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
SMILESCc1c(F)ccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1CBr
InChIInChI=1S/C17H14BrFO4/c1-9-14(8-18)11(4-5-15(9)19)6-10-2-3-12(16(20)21)7-13(10)17(22)23/h2-5,7H,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyDWIBFNOZHJSZDW-UHFFFAOYSA-N
XLogP4.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.20
LogP ≤ 54.02
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)-6-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174745733
4-[[2-(2-bromoethyl)-3,5-dimethylphenyl]methyl]benzene-1,3-dicarboxylic acid
CID 174745742
4-[(4-bromophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174441354
4-(diethylaminomethyl)benzene-1,3-dicarboxylic acid
CID 174535252
3,4-bis(fluoromethyl)benzoic acid
CID 67445489
4-[(4-methoxycarbonylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 174445004
4-[2-(bromomethyl)-4-carboxyphenyl]-2,3-dimethylbenzoic acid
CID 175420904
1-(bromomethyl)-4-fluoro-2,3-dimethylbenzene
CID 91117287
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
4-ethylbenzene-1,3-dicarboxylic acid;methanesulfonic acid
CID 174381547
4-(2-sulfanylethyl)benzene-1,3-dicarboxylic acid
CID 10130757

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid (CID 174814663) is 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is Cc1c(F)ccc(Cc2ccc(C(=O)O)cc2C(=O)O)c1CBr.
What is the InChIKey of 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is DWIBFNOZHJSZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFO4/c1-9-14(8-18)11(4-5-15(9)19)6-10-2-3-12(16(20)21)7-13(10)17(22)23/h2-5,7H,6,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid?
4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 381.20 g/mol, XLogP of 4.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(bromomethyl)-4-fluoro-3-methylphenyl]methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 174814663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).