4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid

C12H12F2N2O3 — CID 62865922

IUPAC4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NC(=O)N1CCCC1
InChIInChI=1S/C12H12F2N2O3/c13-8-5-7(11(17)18)10(6-9(8)14)15-12(19)16-3-1-2-4-16/h5-6H,1-4H2,(H,15,19)(H,17,18)
InChIKeyQHHPWWMKPPURRT-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.29
Rot. Bonds2

About 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid

4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid (PubChem CID 62865922) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
PubChem CID62865922
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Name4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1NC(=O)N1CCCC1
InChIInChI=1S/C12H12F2N2O3/c13-8-5-7(11(17)18)10(6-9(8)14)15-12(19)16-3-1-2-4-16/h5-6H,1-4H2,(H,15,19)(H,17,18)
InChIKeyQHHPWWMKPPURRT-UHFFFAOYSA-N
XLogP2.29
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(azocane-1-carbonylamino)-4-fluorobenzoic acid
CID 61200169
2-(azocane-1-carbonylamino)-4-chlorobenzoic acid
CID 61200042
N-(4-bromo-2,5-difluorophenyl)piperidine-1-carboxamide
CID 107610837
5-iodo-2-(piperidine-1-carbonylamino)benzoic acid
CID 55179038
5-fluoro-2-(1,4-oxazepane-4-carbonylamino)benzoic acid
CID 62967632
(3R)-1-[(2,4,5-trifluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121037
N-(2-fluoro-5-methylphenyl)pyrrolidine-1-carboxamide
CID 47032428
2-(azetidine-1-carbonylamino)-5-(trifluoromethyl)benzoic acid
CID 22143302
4-methoxy-2-(pyrrolidine-1-carbonylamino)benzoic acid
CID 113304995
N-(3,4-difluorophenyl)piperidine-1-carboxamide
CID 90728139
N-(2,3,4-trifluorophenyl)azepane-1-carboxamide
CID 47193814
2-(azocane-1-carbonylamino)-3-fluorobenzoic acid
CID 81498589

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid (CID 62865922) is 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid is O=C(O)c1cc(F)c(F)cc1NC(=O)N1CCCC1.
What is the InChIKey of 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid?
The InChIKey is QHHPWWMKPPURRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c13-8-5-7(11(17)18)10(6-9(8)14)15-12(19)16-3-1-2-4-16/h5-6H,1-4H2,(H,15,19)(H,17,18).
What are the key properties of 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid?
4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid has a molecular weight of 270.23 g/mol, XLogP of 2.29, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(pyrrolidine-1-carbonylamino)benzoic acid is sourced from PubChem (CID 62865922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).