4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid

C11H9BrF4N2O3 — CID 106295220

IUPAC4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H9BrF4N2O3/c12-6-2-1-5(8(19)20)3-7(6)18-10(21)17-4-11(15,16)9(13)14/h1-3,9H,4H2,(H,19,20)(H2,17,18,21)
InChIKeyGGQGRCXKODZHGP-UHFFFAOYSA-N
MW373.10 g/mol
LogP3.17
Rot. Bonds5

About 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid

4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (PubChem CID 106295220) has the molecular formula C11H9BrF4N2O3 and a molecular weight of 373.10 g/mol. Its IUPAC name is 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
PubChem CID106295220
Molecular FormulaC11H9BrF4N2O3
Molecular Weight373.10 g/mol
Exact Mass371.97
IUPAC Name4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C11H9BrF4N2O3/c12-6-2-1-5(8(19)20)3-7(6)18-10(21)17-4-11(15,16)9(13)14/h1-3,9H,4H2,(H,19,20)(H2,17,18,21)
InChIKeyGGQGRCXKODZHGP-UHFFFAOYSA-N
XLogP3.17
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.10
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294951
4-bromo-3-(3-methylbutylcarbamoylamino)benzoic acid
CID 114003998
3-(benzylcarbamoylamino)-4-bromobenzoic acid
CID 107812654
4-bromo-3-(4-methylpentylcarbamoylamino)benzoic acid
CID 107814148
3-[(4-amino-4-oxobutyl)carbamoylamino]-4-bromobenzoic acid
CID 107814007
4-bromo-3-(butan-2-ylcarbamoylamino)benzoic acid
CID 107813901
4-bromo-3-(pentan-3-ylcarbamoylamino)benzoic acid
CID 107813902
4-bromo-3-[[3-(ethylamino)-3-oxopropyl]carbamoylamino]benzoic acid
CID 107814287
4-bromo-3-(cyclopentylmethylcarbamoylamino)benzoic acid
CID 107813963
4-bromo-3-(2-methylsulfinylethylcarbamoylamino)benzoic acid
CID 114004020
4-bromo-3-[(3-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 107814119
4-bromo-3-(cyclohexylmethylcarbamoylamino)benzoic acid
CID 107813964

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (CID 106295220) is 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is O=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The InChIKey is GGQGRCXKODZHGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrF4N2O3/c12-6-2-1-5(8(19)20)3-7(6)18-10(21)17-4-11(15,16)9(13)14/h1-3,9H,4H2,(H,19,20)(H2,17,18,21).
What are the key properties of 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid has a molecular weight of 373.10 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106295220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).