sodium 4-(5-fluoroheptanoylamino)benzoate

C14H17FNNaO3 — CID 101304571

IUPACsodium 4-(5-fluoroheptanoylamino)benzoate
SMILESCCC(F)CCCC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H18FNO3.Na/c1-2-11(15)4-3-5-13(17)16-12-8-6-10(7-9-12)14(18)19;/h6-9,11H,2-5H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyCXDIPOBKXOBWJT-UHFFFAOYSA-M
MW289.28 g/mol
LogP-1.09
Rot. Bonds7

About sodium 4-(5-fluoroheptanoylamino)benzoate

sodium 4-(5-fluoroheptanoylamino)benzoate (PubChem CID 101304571) has the molecular formula C14H17FNNaO3 and a molecular weight of 289.28 g/mol. Its IUPAC name is sodium 4-(5-fluoroheptanoylamino)benzoate.

Molecular Properties

Compound Namesodium 4-(5-fluoroheptanoylamino)benzoate
PubChem CID101304571
Molecular FormulaC14H17FNNaO3
Molecular Weight289.28 g/mol
Exact Mass289.11
IUPAC Namesodium 4-(5-fluoroheptanoylamino)benzoate
SMILESCCC(F)CCCC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C14H18FNO3.Na/c1-2-11(15)4-3-5-13(17)16-12-8-6-10(7-9-12)14(18)19;/h6-9,11H,2-5H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1
InChIKeyCXDIPOBKXOBWJT-UHFFFAOYSA-M
XLogP-1.09
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

sodium 4-(5-fluorooctanoylamino)benzoate
CID 101304583
sodium 4-(3-fluorodecanoylamino)benzoate
CID 101304609
4-(4-carboxylatohexanoylamino)benzoate
CID 3275763
sodium 4-(8-fluorooctanoylamino)benzoate
CID 101304589
4-(3-carboxylatopropanoylamino)benzoate
CID 4170871
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]pentanediamide
CID 17201639
N-(4-acetylphenyl)-5-aminohexanamide
CID 82852023
4-(pentylamino)benzoate
CID 53422656
N,N'-bis[4-(butan-2-ylcarbamoyl)phenyl]decanediamide
CID 17201350
5-amino-N-(4-fluorophenyl)hexanamide
CID 82848209
N-[4-[4-(2-ethylbutanoyl)phenyl]phenyl]pentanamide
CID 69331432
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044

Frequently Asked Questions

What is the IUPAC name of sodium 4-(5-fluoroheptanoylamino)benzoate?
The IUPAC name of sodium 4-(5-fluoroheptanoylamino)benzoate (CID 101304571) is sodium 4-(5-fluoroheptanoylamino)benzoate.
What is the SMILES notation for sodium 4-(5-fluoroheptanoylamino)benzoate?
The canonical SMILES for sodium 4-(5-fluoroheptanoylamino)benzoate is CCC(F)CCCC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(5-fluoroheptanoylamino)benzoate?
The InChIKey is CXDIPOBKXOBWJT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H18FNO3.Na/c1-2-11(15)4-3-5-13(17)16-12-8-6-10(7-9-12)14(18)19;/h6-9,11H,2-5H2,1H3,(H,16,17)(H,18,19);/q;+1/p-1.
What are the key properties of sodium 4-(5-fluoroheptanoylamino)benzoate?
sodium 4-(5-fluoroheptanoylamino)benzoate has a molecular weight of 289.28 g/mol, XLogP of -1.09, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(5-fluoroheptanoylamino)benzoate is sourced from PubChem (CID 101304571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).