3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid

C13H17F2N3O2 — CID 63187540

IUPAC3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCCN2CCNCC2)c(F)c1
InChIInChI=1S/C13H17F2N3O2/c14-10-7-9(13(19)20)8-11(15)12(10)17-3-6-18-4-1-16-2-5-18/h7-8,16-17H,1-6H2,(H,19,20)
InChIKeyGYBLCLVRCFXIJN-UHFFFAOYSA-N
MW285.29 g/mol
LogP0.98
Rot. Bonds5

About 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid

3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid (PubChem CID 63187540) has the molecular formula C13H17F2N3O2 and a molecular weight of 285.29 g/mol. Its IUPAC name is 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid
PubChem CID63187540
Molecular FormulaC13H17F2N3O2
Molecular Weight285.29 g/mol
Exact Mass285.13
IUPAC Name3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid
SMILESO=C(O)c1cc(F)c(NCCN2CCNCC2)c(F)c1
InChIInChI=1S/C13H17F2N3O2/c14-10-7-9(13(19)20)8-11(15)12(10)17-3-6-18-4-1-16-2-5-18/h7-8,16-17H,1-6H2,(H,19,20)
InChIKeyGYBLCLVRCFXIJN-UHFFFAOYSA-N
XLogP0.98
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 50.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-piperazin-1-ylethylamino)benzoic acid
CID 62230184
4-fluoro-N-(2-piperazin-1-ylethyl)benzamide
CID 10753244
2-(2-piperazin-1-ylethylamino)-1,3-benzoxazole-6-carboxylic acid
CID 116690841
N-(2-piperazin-1-ylethyl)-3,5-bis(trifluoromethyl)benzamide;hydrochloride
CID 119446681
4-[[3-(cyclopropylamino)-3-oxopropyl]amino]-3,5-difluorobenzoic acid
CID 79400805
5-(2-piperazin-1-ylethylamino)pyrazine-2-carboxylic acid
CID 107372352
2-fluoro-N-(2-piperazin-1-ylethyl)-5-(trifluoromethyl)benzenesulfonamide;dihydrochloride
CID 119966645
4-chloro-2-fluoro-N-(2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119445404
3-hydroxy-N-(2-piperazin-1-ylethyl)benzamide
CID 43600333
2-(2-fluorophenyl)-N-(2-piperazin-1-ylethyl)acetamide
CID 43600344
2-methyl-2-piperazin-1-yl-N-(2,4,6-trifluorophenyl)propanamide
CID 80550540
2-(3-fluorophenyl)-2-methyl-N-(2-piperazin-1-ylethyl)propanamide;hydrochloride
CID 119445254

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid (CID 63187540) is 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid is O=C(O)c1cc(F)c(NCCN2CCNCC2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid?
The InChIKey is GYBLCLVRCFXIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3O2/c14-10-7-9(13(19)20)8-11(15)12(10)17-3-6-18-4-1-16-2-5-18/h7-8,16-17H,1-6H2,(H,19,20).
What are the key properties of 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid?
3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid has a molecular weight of 285.29 g/mol, XLogP of 0.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(2-piperazin-1-ylethylamino)benzoic acid is sourced from PubChem (CID 63187540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).