4-(dimethylamino)-3,5-difluorobenzoic acid

C9H9F2NO2 — CID 63078254

IUPAC4-(dimethylamino)-3,5-difluorobenzoic acid
SMILESCN(C)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c1-12(2)8-6(10)3-5(9(13)14)4-7(8)11/h3-4H,1-2H3,(H,13,14)
InChIKeyMMXTZPBDHBIRNX-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.73
Rot. Bonds2

About 4-(dimethylamino)-3,5-difluorobenzoic acid

4-(dimethylamino)-3,5-difluorobenzoic acid (PubChem CID 63078254) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 4-(dimethylamino)-3,5-difluorobenzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-3,5-difluorobenzoic acid
PubChem CID63078254
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name4-(dimethylamino)-3,5-difluorobenzoic acid
SMILESCN(C)c1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C9H9F2NO2/c1-12(2)8-6(10)3-5(9(13)14)4-7(8)11/h3-4H,1-2H3,(H,13,14)
InChIKeyMMXTZPBDHBIRNX-UHFFFAOYSA-N
XLogP1.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(dimethylamino)-3,5-difluorophenyl]ethanone
CID 83383426
4-[2-ethoxyethyl(methyl)amino]-3,5-difluorobenzoic acid
CID 81055654
4-[2-(dimethylamino)-2-oxoethoxy]-3,5-difluorobenzoic acid
CID 79888631
N-[3,5-bis(trifluoromethyl)phenyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 2804203
4-[[1-(dimethylamino)cyclobutyl]methyl-methylamino]-3,5-difluorobenzoic acid
CID 105415374
3,5-difluoro-4-sulfanylbenzoic acid
CID 63185525
4-[bis(cyanomethyl)amino]-3,5-difluorobenzoic acid
CID 63076329
3-chloro-5-fluoro-4-hydroxybenzoic acid
CID 67496538
4-[(3-bromophenyl)methyl-methylamino]-3,5-difluorobenzoic acid
CID 63538826
4-(1-carboxyethoxy)-3,5-difluorobenzoic acid
CID 79892067
4-[2-(dimethylamino)anilino]-3,5-difluorobenzoic acid
CID 106760102
N-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]-4-(dimethylamino)-3,5-difluorobenzamide
CID 2806233

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-3,5-difluorobenzoic acid?
The IUPAC name of 4-(dimethylamino)-3,5-difluorobenzoic acid (CID 63078254) is 4-(dimethylamino)-3,5-difluorobenzoic acid.
What is the SMILES notation for 4-(dimethylamino)-3,5-difluorobenzoic acid?
The canonical SMILES for 4-(dimethylamino)-3,5-difluorobenzoic acid is CN(C)c1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 4-(dimethylamino)-3,5-difluorobenzoic acid?
The InChIKey is MMXTZPBDHBIRNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c1-12(2)8-6(10)3-5(9(13)14)4-7(8)11/h3-4H,1-2H3,(H,13,14).
What are the key properties of 4-(dimethylamino)-3,5-difluorobenzoic acid?
4-(dimethylamino)-3,5-difluorobenzoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-3,5-difluorobenzoic acid is sourced from PubChem (CID 63078254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).