5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid

C9H5F4NO3 — CID 103513190

IUPAC5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)F)c(F)cc1F
InChIInChI=1S/C9H5F4NO3/c10-4-2-5(11)6(1-3(4)9(16)17)14-8(15)7(12)13/h1-2,7H,(H,14,15)(H,16,17)
InChIKeyMZERWOIPZKVRKP-UHFFFAOYSA-N
MW251.13 g/mol
LogP1.87
Rot. Bonds3

About 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid

5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid (PubChem CID 103513190) has the molecular formula C9H5F4NO3 and a molecular weight of 251.13 g/mol. Its IUPAC name is 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid.

Molecular Properties

Compound Name5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
PubChem CID103513190
Molecular FormulaC9H5F4NO3
Molecular Weight251.13 g/mol
Exact Mass251.02
IUPAC Name5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)F)c(F)cc1F
InChIInChI=1S/C9H5F4NO3/c10-4-2-5(11)6(1-3(4)9(16)17)14-8(15)7(12)13/h1-2,7H,(H,14,15)(H,16,17)
InChIKeyMZERWOIPZKVRKP-UHFFFAOYSA-N
XLogP1.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.13
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(2-bromoacetyl)amino]-2,4-difluorobenzoic acid
CID 63679678
2,4-difluoro-5-[[methyl(propan-2-yl)carbamoyl]amino]benzoic acid
CID 61183363
2-[(2,2-difluoroacetyl)amino]-5-hydroxybenzoic acid
CID 103513232
2,4-difluoro-5-(2-methylbutylcarbamoylamino)benzoic acid
CID 62693985
5-(4-aminobutanoylamino)-2,4-difluorobenzoic acid
CID 43696525
5-(cyclobutylmethylcarbamoylamino)-2,4-difluorobenzoic acid
CID 61197047
5-(ethylamino)-2,4-difluorobenzoic acid
CID 43737186
5-(4-chlorobutanoylamino)-2,4-difluorobenzoic acid
CID 55203672
2,4-difluoro-5-(2-sulfamoylethylcarbamoylamino)benzoic acid
CID 61202634
2,4-difluoro-5-(1H-pyrazol-4-ylcarbamoylamino)benzoic acid
CID 61210040
5-(6-aminohexanoylamino)-2,4-difluorobenzoic acid
CID 43696510
2,4-difluoro-5-(1-methylsulfonylpropan-2-ylamino)benzoic acid
CID 64629535

Frequently Asked Questions

What is the IUPAC name of 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid?
The IUPAC name of 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid (CID 103513190) is 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid.
What is the SMILES notation for 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid?
The canonical SMILES for 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid is O=C(O)c1cc(NC(=O)C(F)F)c(F)cc1F.
What is the InChIKey of 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid?
The InChIKey is MZERWOIPZKVRKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5F4NO3/c10-4-2-5(11)6(1-3(4)9(16)17)14-8(15)7(12)13/h1-2,7H,(H,14,15)(H,16,17).
What are the key properties of 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid?
5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid has a molecular weight of 251.13 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,2-difluoroacetyl)amino]-2,4-difluorobenzoic acid is sourced from PubChem (CID 103513190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).