4-(diethylamino)-2,3-difluorobenzoic acid

C11H13F2NO2 — CID 107935565

IUPAC4-(diethylamino)-2,3-difluorobenzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-3-14(4-2)8-6-5-7(11(15)16)9(12)10(8)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeySOOHYYMMXJFZAH-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.51
Rot. Bonds4

About 4-(diethylamino)-2,3-difluorobenzoic acid

4-(diethylamino)-2,3-difluorobenzoic acid (PubChem CID 107935565) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 4-(diethylamino)-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-(diethylamino)-2,3-difluorobenzoic acid
PubChem CID107935565
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name4-(diethylamino)-2,3-difluorobenzoic acid
SMILESCCN(CC)c1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C11H13F2NO2/c1-3-14(4-2)8-6-5-7(11(15)16)9(12)10(8)13/h5-6H,3-4H2,1-2H3,(H,15,16)
InChIKeySOOHYYMMXJFZAH-UHFFFAOYSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[ethyl(2,2,2-trifluoroethyl)amino]-2,3-difluorobenzoic acid
CID 107935629
4-[butyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935574
4-[2-ethoxyethyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 114017930
4-[cyclopentyl(ethyl)amino]-2,3-difluorobenzoic acid
CID 107935599
4-[2-(dimethylamino)ethyl-methylamino]-2,3-difluorobenzoic acid
CID 107935744
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
4-(diethylamino)-2-methylbenzene-1,3-dicarboxylic acid
CID 174661599
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2,3-difluoro-4-[methyl-[(4-methylphenyl)methyl]amino]benzoic acid
CID 107935577
2-(diethylamino)-4-ethylbenzoic acid
CID 70604217
4-(N,4-dimethylanilino)-2,3-difluorobenzoic acid
CID 107935659
2-amino-6-(diethylamino)-3-fluorobenzoic acid
CID 83215090

Frequently Asked Questions

What is the IUPAC name of 4-(diethylamino)-2,3-difluorobenzoic acid?
The IUPAC name of 4-(diethylamino)-2,3-difluorobenzoic acid (CID 107935565) is 4-(diethylamino)-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-(diethylamino)-2,3-difluorobenzoic acid?
The canonical SMILES for 4-(diethylamino)-2,3-difluorobenzoic acid is CCN(CC)c1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-(diethylamino)-2,3-difluorobenzoic acid?
The InChIKey is SOOHYYMMXJFZAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-3-14(4-2)8-6-5-7(11(15)16)9(12)10(8)13/h5-6H,3-4H2,1-2H3,(H,15,16).
What are the key properties of 4-(diethylamino)-2,3-difluorobenzoic acid?
4-(diethylamino)-2,3-difluorobenzoic acid has a molecular weight of 229.23 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylamino)-2,3-difluorobenzoic acid is sourced from PubChem (CID 107935565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).