2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid

C11H9ClF4N2O3 — CID 106294793

IUPAC2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H9ClF4N2O3/c12-7-2-1-5(3-6(7)8(19)20)18-10(21)17-4-11(15,16)9(13)14/h1-3,9H,4H2,(H,19,20)(H2,17,18,21)
InChIKeyPMTOVBVYJDBPSP-UHFFFAOYSA-N
MW328.65 g/mol
LogP3.06
Rot. Bonds5

About 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid

2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (PubChem CID 106294793) has the molecular formula C11H9ClF4N2O3 and a molecular weight of 328.65 g/mol. Its IUPAC name is 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
PubChem CID106294793
Molecular FormulaC11H9ClF4N2O3
Molecular Weight328.65 g/mol
Exact Mass328.02
IUPAC Name2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
SMILESO=C(NCC(F)(F)C(F)F)Nc1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H9ClF4N2O3/c12-7-2-1-5(3-6(7)8(19)20)18-10(21)17-4-11(15,16)9(13)14/h1-3,9H,4H2,(H,19,20)(H2,17,18,21)
InChIKeyPMTOVBVYJDBPSP-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-chloro-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106294951
2-chloro-5-[(2-methoxy-2-methylpropyl)carbamoylamino]benzoic acid
CID 104763977
1-(4-chloro-3-hydroxyphenyl)-3-(2,2,2-trifluoroethyl)urea
CID 113463001
2-chloro-5-[(3-methoxy-3-oxopropyl)carbamoylamino]benzoic acid
CID 61301290
2-[5-(2,2,3,3-tetrafluoropropylcarbamoylamino)-2-pyridinyl]acetic acid
CID 106295042
4-bromo-3-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid
CID 106295220
2-chloro-5-[3-(2,2-difluoroethoxy)propanoylamino]benzoic acid
CID 103205870
2-chloro-5-[(1-methylimidazol-2-yl)methylcarbamoylamino]benzoic acid
CID 63294627
2-chloro-5-(1,2-oxazol-3-ylmethylcarbamoylamino)benzoic acid
CID 81178009
2-chloro-5-(pyridin-2-ylmethylcarbamoylamino)benzoic acid
CID 61191580
2-chloro-5-[(5-methylfuran-2-yl)methylcarbamoylamino]benzoic acid
CID 62524083
5-[(2-aminoacetyl)amino]-2-chlorobenzoic acid
CID 43714080

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The IUPAC name of 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid (CID 106294793) is 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid.
What is the SMILES notation for 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The canonical SMILES for 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is O=C(NCC(F)(F)C(F)F)Nc1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
The InChIKey is PMTOVBVYJDBPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF4N2O3/c12-7-2-1-5(3-6(7)8(19)20)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 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid?
2-chloro-5-(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 2-chloro-5-(2,2,3,3-tetrafluoropropylcarbamoylamino)benzoic acid is sourced from PubChem (CID 106294793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).