5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid

C10H7BrF2O4 — CID 152632983

IUPAC5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c(C(F)F)c1C(=O)O
InChIInChI=1S/C10H7BrF2O4/c1-3-4(9(14)15)2-5(11)7(8(12)13)6(3)10(16)17/h2,8H,1H3,(H,14,15)(H,16,17)
InChIKeyZDXSPVPTEVLWPY-UHFFFAOYSA-N
MW309.06 g/mol
LogP3.09
Rot. Bonds3

About 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid

5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid (PubChem CID 152632983) has the molecular formula C10H7BrF2O4 and a molecular weight of 309.06 g/mol. Its IUPAC name is 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid
PubChem CID152632983
Molecular FormulaC10H7BrF2O4
Molecular Weight309.06 g/mol
Exact Mass307.95
IUPAC Name5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid
SMILESCc1c(C(=O)O)cc(Br)c(C(F)F)c1C(=O)O
InChIInChI=1S/C10H7BrF2O4/c1-3-4(9(14)15)2-5(11)7(8(12)13)6(3)10(16)17/h2,8H,1H3,(H,14,15)(H,16,17)
InChIKeyZDXSPVPTEVLWPY-UHFFFAOYSA-N
XLogP3.09
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.06
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(difluoromethyl)-5-methylpyridine-3-carboxylic acid
CID 118994788
5-bromo-2,4-difluoro-3-methylbenzoic acid
CID 59875256
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
3-bromo-2,5-dimethylbenzoic acid
CID 59238245
5-hydroxy-2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 19963527
1-[3,5-dibromo-2-(difluoromethyl)phenyl]ethanone
CID 171010149
5-bromo-4-chloro-2-fluoro-3-methylbenzoic acid
CID 53430759
1-[3-bromo-2-(difluoromethyl)-5-hydroxyphenyl]ethanone
CID 131572163
2,5-dibromo-3-(difluoromethyl)pyridine-4-carboxylic acid
CID 119004021
4,6-dibromo-3-(difluoromethyl)pyridine-2-carboxylic acid
CID 118845283
1-[3-bromo-2-(difluoromethyl)-6-methylphenyl]ethanone
CID 131329067
6-bromo-3-(difluoromethyl)-2-fluoropyridine-4-carboxylic acid
CID 130109726

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid?
The IUPAC name of 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid (CID 152632983) is 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid is Cc1c(C(=O)O)cc(Br)c(C(F)F)c1C(=O)O.
What is the InChIKey of 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid?
The InChIKey is ZDXSPVPTEVLWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrF2O4/c1-3-4(9(14)15)2-5(11)7(8(12)13)6(3)10(16)17/h2,8H,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid?
5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid has a molecular weight of 309.06 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-(difluoromethyl)-2-methylbenzene-1,3-dicarboxylic acid is sourced from PubChem (CID 152632983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).