boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid

C14H24BBrFNO6 — CID 175209555

IUPACboric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid
SMILESCCC(CC)(CC)N(F)Br.O=C(O)c1ccccc1O.OB(O)O
InChIInChI=1S/C7H15BrFN.C7H6O3.BH3O3/c1-4-7(5-2,6-3)10(8)9;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h4-6H2,1-3H3;1-4,8H,(H,9,10);2-4H
InChIKeyYLOFQZSOEJRWBK-UHFFFAOYSA-N
MW412.06 g/mol
LogP2.49
Rot. Bonds5

About boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid

boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid (PubChem CID 175209555) has the molecular formula C14H24BBrFNO6 and a molecular weight of 412.06 g/mol. Its IUPAC name is boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid.

Molecular Properties

Compound Nameboric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid
PubChem CID175209555
Molecular FormulaC14H24BBrFNO6
Molecular Weight412.06 g/mol
Exact Mass411.09
IUPAC Nameboric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid
SMILESCCC(CC)(CC)N(F)Br.O=C(O)c1ccccc1O.OB(O)O
InChIInChI=1S/C7H15BrFN.C7H6O3.BH3O3/c1-4-7(5-2,6-3)10(8)9;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h4-6H2,1-3H3;1-4,8H,(H,9,10);2-4H
InChIKeyYLOFQZSOEJRWBK-UHFFFAOYSA-N
XLogP2.49
TPSA121.46 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.06
LogP ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid?
The IUPAC name of boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid (CID 175209555) is boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid.
What is the SMILES notation for boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid?
The canonical SMILES for boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid is CCC(CC)(CC)N(F)Br.O=C(O)c1ccccc1O.OB(O)O.
What is the InChIKey of boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid?
The InChIKey is YLOFQZSOEJRWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15BrFN.C7H6O3.BH3O3/c1-4-7(5-2,6-3)10(8)9;8-6-4-2-1-3-5(6)7(9)10;2-1(3)4/h4-6H2,1-3H3;1-4,8H,(H,9,10);2-4H.
What are the key properties of boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid?
boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid has a molecular weight of 412.06 g/mol, XLogP of 2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;N-bromo-3-ethyl-N-fluoropentan-3-amine;2-hydroxybenzoic acid is sourced from PubChem (CID 175209555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).