2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid

C13H16F2N2O3 — CID 82945428

IUPAC2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid
SMILESCC(CN(C)C)NC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(6-17(2)3)16-12(18)8-4-10(14)11(15)5-9(8)13(19)20/h4-5,7H,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyPLHQDPQSYJYXSU-UHFFFAOYSA-N
MW286.28 g/mol
LogP1.34
Rot. Bonds5

About 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid

2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid (PubChem CID 82945428) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid.

Molecular Properties

Compound Name2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid
PubChem CID82945428
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid
SMILESCC(CN(C)C)NC(=O)c1cc(F)c(F)cc1C(=O)O
InChIInChI=1S/C13H16F2N2O3/c1-7(6-17(2)3)16-12(18)8-4-10(14)11(15)5-9(8)13(19)20/h4-5,7H,6H2,1-3H3,(H,16,18)(H,19,20)
InChIKeyPLHQDPQSYJYXSU-UHFFFAOYSA-N
XLogP1.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-methylbenzamide
CID 82946219
2-amino-N-[1-(dimethylamino)propan-2-yl]-3-fluorobenzamide
CID 82938061
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-5-(3-hydroxyprop-1-ynyl)benzamide
CID 82949591
N-[1-(dimethylamino)propan-2-yl]-2-fluoro-3-methylbenzamide
CID 82946104
N-[1-(dimethylamino)propan-2-yl]-5-fluoro-2-(3-hydroxyprop-1-ynyl)benzamide
CID 82950139
2-[1-(dimethylamino)propan-2-ylcarbamoylamino]-5-fluorobenzoic acid
CID 82937403
3-amino-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 82945495
4,5-difluoro-2-[(4-hydroxy-3-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 106155652
3-bromo-N-[1-(dimethylamino)propan-2-yl]-4-fluorobenzamide
CID 107953084
5-[1-(dimethylamino)propan-2-ylamino]-4-fluoro-2-nitrobenzoic acid
CID 82937639
N-[1-(dimethylamino)propan-2-yl]-3-fluoro-2-(propylamino)benzamide
CID 82950249
2-amino-N-[1-(dimethylamino)propan-2-yl]benzamide
CID 82946038

Frequently Asked Questions

What is the IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid?
The IUPAC name of 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid (CID 82945428) is 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid.
What is the SMILES notation for 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid?
The canonical SMILES for 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid is CC(CN(C)C)NC(=O)c1cc(F)c(F)cc1C(=O)O.
What is the InChIKey of 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid?
The InChIKey is PLHQDPQSYJYXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-7(6-17(2)3)16-12(18)8-4-10(14)11(15)5-9(8)13(19)20/h4-5,7H,6H2,1-3H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid?
2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid has a molecular weight of 286.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(dimethylamino)propan-2-ylcarbamoyl]-4,5-difluorobenzoic acid is sourced from PubChem (CID 82945428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).