4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol

C12H15FO5 — CID 174776261

IUPAC4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
SMILESCCCO.Cc1c(C(=O)O)ccc(F)c1C(=O)O
InChIInChI=1S/C9H7FO4.C3H8O/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;1-2-3-4/h2-3H,1H3,(H,11,12)(H,13,14);4H,2-3H2,1H3
InChIKeyLPDHAADZICCNPC-UHFFFAOYSA-N
MW258.24 g/mol
LogP1.92
Rot. Bonds3

About 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol

4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol (PubChem CID 174776261) has the molecular formula C12H15FO5 and a molecular weight of 258.24 g/mol. Its IUPAC name is 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol.

Molecular Properties

Compound Name4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
PubChem CID174776261
Molecular FormulaC12H15FO5
Molecular Weight258.24 g/mol
Exact Mass258.09
IUPAC Name4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol
SMILESCCCO.Cc1c(C(=O)O)ccc(F)c1C(=O)O
InChIInChI=1S/C9H7FO4.C3H8O/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;1-2-3-4/h2-3H,1H3,(H,11,12)(H,13,14);4H,2-3H2,1H3
InChIKeyLPDHAADZICCNPC-UHFFFAOYSA-N
XLogP1.92
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-dimethylterephthalic acid
CID 158313107
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
2-amino-4-fluorobenzene-1,3-dicarboxylic acid
CID 121254589
4-(2-aminoacetyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174858939
cyclohexane;2,4-dimethylbenzene-1,3-dicarboxylic acid
CID 67877311
4-(3-carboxypropanoyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 150528569
4-hydroxy-2-methyl-3-pentanoylbenzoic acid
CID 70601986
4-(2,4-dichlorophenyl)-2-methylbenzene-1,3-dicarboxylic acid
CID 174558705
4-(2-aminoethoxy)-2-methylbenzene-1,3-dicarboxylic acid
CID 174498214
2-methyl-4-(trichloromethyl)benzene-1,3-dicarboxylic acid
CID 159775036
2-methylbenzene-1,3-dicarboxylic acid;nonan-1-ol
CID 174248307
2-methyl-4-phenylbenzene-1,3-dicarboxylic acid;propan-2-one
CID 157214158

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol?
The IUPAC name of 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol (CID 174776261) is 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol.
What is the SMILES notation for 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol?
The canonical SMILES for 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol is CCCO.Cc1c(C(=O)O)ccc(F)c1C(=O)O.
What is the InChIKey of 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol?
The InChIKey is LPDHAADZICCNPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FO4.C3H8O/c1-4-5(8(11)12)2-3-6(10)7(4)9(13)14;1-2-3-4/h2-3H,1H3,(H,11,12)(H,13,14);4H,2-3H2,1H3.
What are the key properties of 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol?
4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol has a molecular weight of 258.24 g/mol, XLogP of 1.92, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-methylbenzene-1,3-dicarboxylic acid;propan-1-ol is sourced from PubChem (CID 174776261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).