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

C11H9ClF4N2O3 — CID 106294951

IUPAC4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H9ClF4N2O3/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)
InChIKeyXAYXPDHCNBHEBF-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.06
Rot. Bonds5

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

4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (PubChem CID 106294951) has the molecular formula C11H9ClF4N2O3 and a molecular weight of 328.65 g/mol. Its IUPAC name is 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
PubChem CID106294951
Molecular FormulaC11H9ClF4N2O3
Molecular Weight328.65 g/mol
Exact Mass328.02
IUPAC Name4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Cl
InChIInChI=1S/C11H9ClF4N2O3/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)
InChIKeyXAYXPDHCNBHEBF-UHFFFAOYSA-N
XLogP3.06
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.65
LogP ≤ 53.06
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-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106295220
2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294793
4-chloro-3-[(2-ethoxy-2-methylpropyl)carbamoylamino]benzoic acid
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4-chloro-3-(pentylcarbamoylamino)benzoic acid
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4-chloro-3-(pentan-3-ylcarbamoylamino)benzoic acid
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4-chloro-3-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]benzoic acid
CID 62635155
4-chloro-3-(2-thiophen-3-ylethylcarbamoylamino)benzoic acid
CID 61475929
3-(tert-butylcarbamoylamino)-4-chlorobenzoic acid
CID 28786246
4-chloro-3-(5-methylhexan-2-ylcarbamoylamino)benzoic acid
CID 63926936
4-chloro-3-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)benzoic acid
CID 64523735
4-chloro-3-(3-propoxypropylcarbamoylamino)benzoic acid
CID 82939864
4-chloro-3-[(2-hydroxy-2-phenylacetyl)amino]benzoic acid
CID 43809174

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The IUPAC name of 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (CID 106294951) is 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The canonical SMILES for 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is O=C(NCC(F)(F)C(F)F)Nc1cc(C(=O)O)ccc1Cl.
What is the InChIKey of 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The InChIKey is XAYXPDHCNBHEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N2O3/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-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid has a molecular weight of 328.65 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106294951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).