2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid

C10H6BrF4NO3 — CID 114032535

IUPAC2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)C(F)F)ccc1Br
InChIInChI=1S/C10H6BrF4NO3/c11-6-2-1-4(3-5(6)7(17)18)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18)
InChIKeyHENMTJDHGAJXHO-UHFFFAOYSA-N
MW344.06 g/mol
LogP2.99
Rot. Bonds4

About 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid

2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid (PubChem CID 114032535) has the molecular formula C10H6BrF4NO3 and a molecular weight of 344.06 g/mol. Its IUPAC name is 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
PubChem CID114032535
Molecular FormulaC10H6BrF4NO3
Molecular Weight344.06 g/mol
Exact Mass342.95
IUPAC Name2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
SMILESO=C(O)c1cc(NC(=O)C(F)(F)C(F)F)ccc1Br
InChIInChI=1S/C10H6BrF4NO3/c11-6-2-1-4(3-5(6)7(17)18)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18)
InChIKeyHENMTJDHGAJXHO-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

2-bromo-5-(2,2-dimethylpropanoylamino)benzoic acid
CID 115295714
3-bromo-2-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid
CID 114032490
2-bromo-5-(2-methylpropanoylamino)benzoic acid
CID 115295746
2-bromo-5-[(4-fluorophenyl)carbamoylamino]benzoic acid
CID 115295936
N-(4-acetamidophenyl)-2,2,3,3-tetrafluoropropanamide
CID 103731824
2,2,3,3-tetrafluoro-N-(4-fluorophenyl)propanamide
CID 103731851
2-bromo-5-[4-(trifluoromethyl)anilino]benzoic acid
CID 115296056
N-(3-chloro-4-fluorophenyl)-2,2,3,3-tetrafluoropropanamide
CID 113250773
N-(3-chloro-4-hydroxyphenyl)-2,2,3,3-tetrafluoropropanamide
CID 113368357
2-bromo-5-[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]benzoic acid
CID 115296752
2-bromo-5-(dimethylcarbamoylamino)benzoic acid
CID 115295927
2-bromo-5-(prop-2-ynoylamino)benzoic acid
CID 115295796

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The IUPAC name of 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid (CID 114032535) is 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid.
What is the SMILES notation for 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The canonical SMILES for 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid is O=C(O)c1cc(NC(=O)C(F)(F)C(F)F)ccc1Br.
What is the InChIKey of 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
The InChIKey is HENMTJDHGAJXHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF4NO3/c11-6-2-1-4(3-5(6)7(17)18)16-9(19)10(14,15)8(12)13/h1-3,8H,(H,16,19)(H,17,18).
What are the key properties of 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid?
2-bromo-5-(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 2-bromo-5-(2,2,3,3-tetrafluoropropanoylamino)benzoic acid is sourced from PubChem (CID 114032535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).