3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid

C10H6BrF4NO3 — CID 114032490

IUPAC3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C10H6BrF4NO3/c11-5-3-1-2-4(7(17)18)6(5)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18)
InChIKeyNGNPXUAYOALDCP-UHFFFAOYSA-N
MW344.06 g/mol
LogP2.99
Rot. Bonds4

About 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid

3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid (PubChem CID 114032490) has the molecular formula C10H6BrF4NO3 and a molecular weight of 344.06 g/mol. Its IUPAC name is 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
PubChem CID114032490
Molecular FormulaC10H6BrF4NO3
Molecular Weight344.06 g/mol
Exact Mass342.95
IUPAC Name3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1cccc(Br)c1NC(=O)C(F)(F)C(F)F
InChIInChI=1S/C10H6BrF4NO3/c11-5-3-1-2-4(7(17)18)6(5)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18)
InChIKeyNGNPXUAYOALDCP-UHFFFAOYSA-N
XLogP2.99
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.06
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

N-(3-bromo-2-methylphenyl)-2,2,3,3-tetrafluoropropanamide
CID 103733456
3-bromo-2-[[2-(2,2,2-trifluoroethylamino)acetyl]amino]benzoic acid
CID 79261010
3-bromo-2-(carbamothioylamino)benzoic acid
CID 169356004
3-bromo-2-[(4-bromobenzoyl)amino]benzoic acid
CID 63112551
3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
3-bromo-2-[(5-bromothiophene-2-carbonyl)amino]benzoic acid
CID 63112917
3-bromo-2-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 63112803
3-bromo-2-[(3,5-difluorobenzoyl)amino]benzoic acid
CID 63112961
2-(2-acetamidopropanoylamino)-3-bromobenzoic acid
CID 63112924
3-bromo-2-[[2-(propan-2-ylamino)acetyl]amino]benzoic acid
CID 63113163
3-bromo-2-[(2-methylcyclopropyl)carbamoylamino]benzoic acid
CID 63113628
3-bromo-2-[(2,5-dihydroxybenzoyl)amino]benzoic acid
CID 107721654

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The IUPAC name of 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid (CID 114032490) is 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid.
What is the SMILES notation for 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The canonical SMILES for 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid is O=C(O)c1cccc(Br)c1NC(=O)C(F)(F)C(F)F.
What is the InChIKey of 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The InChIKey is NGNPXUAYOALDCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF4NO3/c11-5-3-1-2-4(7(17)18)6(5)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18).
What are the key properties of 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid has a molecular weight of 344.06 g/mol, XLogP of 2.99, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid is sourced from PubChem (CID 114032490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).