sodium 4-(3-fluorodecanoylamino)benzoate

C17H23FNNaO3 — CID 101304609

IUPACsodium 4-(3-fluorodecanoylamino)benzoate
SMILESCCCCCCCC(F)CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H24FNO3.Na/c1-2-3-4-5-6-7-14(18)12-16(20)19-15-10-8-13(9-11-15)17(21)22;/h8-11,14H,2-7,12H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyNJOHNGRJVPDMBD-UHFFFAOYSA-M
MW331.36 g/mol
LogP0.08
Rot. Bonds10

About sodium 4-(3-fluorodecanoylamino)benzoate

sodium 4-(3-fluorodecanoylamino)benzoate (PubChem CID 101304609) has the molecular formula C17H23FNNaO3 and a molecular weight of 331.36 g/mol. Its IUPAC name is sodium 4-(3-fluorodecanoylamino)benzoate.

Molecular Properties

Compound Namesodium 4-(3-fluorodecanoylamino)benzoate
PubChem CID101304609
Molecular FormulaC17H23FNNaO3
Molecular Weight331.36 g/mol
Exact Mass331.16
IUPAC Namesodium 4-(3-fluorodecanoylamino)benzoate
SMILESCCCCCCCC(F)CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C17H24FNO3.Na/c1-2-3-4-5-6-7-14(18)12-16(20)19-15-10-8-13(9-11-15)17(21)22;/h8-11,14H,2-7,12H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1
InChIKeyNJOHNGRJVPDMBD-UHFFFAOYSA-M
XLogP0.08
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.36
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

sodium 4-(5-fluorooctanoylamino)benzoate
CID 101304583
sodium 4-(5-fluoroheptanoylamino)benzoate
CID 101304571
4-(pentylamino)benzoate
CID 53422656
sodium 4-(8-fluorooctanoylamino)benzoate
CID 101304589
3-pentyl-N-phenylnonanamide
CID 155185761
sodium 4-[(decanoylamino)methyl]benzoate
CID 23676819
4-(4-carboxylatohexanoylamino)benzoate
CID 3275763
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
3-methyl-N-[4-(pentylamino)phenyl]butanamide
CID 112985181
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
sodium 4-[(4-butoxybenzoyl)amino]benzoate
CID 23690385
sodium 4-decylbenzoate
CID 68743346

Frequently Asked Questions

What is the IUPAC name of sodium 4-(3-fluorodecanoylamino)benzoate?
The IUPAC name of sodium 4-(3-fluorodecanoylamino)benzoate (CID 101304609) is sodium 4-(3-fluorodecanoylamino)benzoate.
What is the SMILES notation for sodium 4-(3-fluorodecanoylamino)benzoate?
The canonical SMILES for sodium 4-(3-fluorodecanoylamino)benzoate is CCCCCCCC(F)CC(=O)Nc1ccc(C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 4-(3-fluorodecanoylamino)benzoate?
The InChIKey is NJOHNGRJVPDMBD-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H24FNO3.Na/c1-2-3-4-5-6-7-14(18)12-16(20)19-15-10-8-13(9-11-15)17(21)22;/h8-11,14H,2-7,12H2,1H3,(H,19,20)(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-(3-fluorodecanoylamino)benzoate?
sodium 4-(3-fluorodecanoylamino)benzoate has a molecular weight of 331.36 g/mol, XLogP of 0.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-(3-fluorodecanoylamino)benzoate is sourced from PubChem (CID 101304609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).