3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid

C10H10F2N2O3 — CID 63187608

IUPAC3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H10F2N2O3/c1-13-8(15)4-14-9-6(11)2-5(10(16)17)3-7(9)12/h2-3,14H,4H2,1H3,(H,13,15)(H,16,17)
InChIKeyHFZYZSCVVWKVMP-UHFFFAOYSA-N
MW244.20 g/mol
LogP0.82
Rot. Bonds4

About 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid

3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid (PubChem CID 63187608) has the molecular formula C10H10F2N2O3 and a molecular weight of 244.20 g/mol. Its IUPAC name is 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
PubChem CID63187608
Molecular FormulaC10H10F2N2O3
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC Name3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
SMILESCNC(=O)CNc1c(F)cc(C(=O)O)cc1F
InChIInChI=1S/C10H10F2N2O3/c1-13-8(15)4-14-9-6(11)2-5(10(16)17)3-7(9)12/h2-3,14H,4H2,1H3,(H,13,15)(H,16,17)
InChIKeyHFZYZSCVVWKVMP-UHFFFAOYSA-N
XLogP0.82
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 63184958
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CID 63183538
3,5-difluoro-4-(7-methyloctylamino)benzoic acid
CID 107815542
3,5-difluoro-4-(2-methoxypropylamino)benzoic acid
CID 102698532
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
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4-(ethylamino)-3,5-difluoro-N-methylbenzamide
CID 63187176
2-(4-carbamothioyl-2,6-difluoroanilino)-N-propan-2-ylacetamide
CID 81286543
4-[(4-ethylcyclohexyl)methylamino]-3,5-difluorobenzoic acid
CID 63537188
2-(4-carbamothioyl-2,6-difluoroanilino)-N-ethylacetamide
CID 81286351
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
CID 79400805
3,5-difluoro-4-[(1-hydroxycyclobutyl)methylamino]benzoic acid
CID 114093739
3-amino-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid
CID 60989275

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The IUPAC name of 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid (CID 63187608) is 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The canonical SMILES for 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid is CNC(=O)CNc1c(F)cc(C(=O)O)cc1F.
What is the InChIKey of 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
The InChIKey is HFZYZSCVVWKVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2N2O3/c1-13-8(15)4-14-9-6(11)2-5(10(16)17)3-7(9)12/h2-3,14H,4H2,1H3,(H,13,15)(H,16,17).
What are the key properties of 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid?
3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid has a molecular weight of 244.20 g/mol, XLogP of 0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[2-(methylamino)-2-oxoethyl]amino]benzoic acid is sourced from PubChem (CID 63187608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).