6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride

C12H20FNO3 — CID 171520087

IUPAC6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride
SMILESCC(C)CC(=O)N(C=O)CCCCCC(=O)F
InChIInChI=1S/C12H20FNO3/c1-10(2)8-12(17)14(9-15)7-5-3-4-6-11(13)16/h9-10H,3-8H2,1-2H3
InChIKeyNDLWRPHTMOVYSR-UHFFFAOYSA-N
MW245.29 g/mol
LogP2.07
Rot. Bonds9

About 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride

6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride (PubChem CID 171520087) has the molecular formula C12H20FNO3 and a molecular weight of 245.29 g/mol. Its IUPAC name is 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride.

Molecular Properties

Compound Name6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride
PubChem CID171520087
Molecular FormulaC12H20FNO3
Molecular Weight245.29 g/mol
Exact Mass245.14
IUPAC Name6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride
SMILESCC(C)CC(=O)N(C=O)CCCCCC(=O)F
InChIInChI=1S/C12H20FNO3/c1-10(2)8-12(17)14(9-15)7-5-3-4-6-11(13)16/h9-10H,3-8H2,1-2H3
InChIKeyNDLWRPHTMOVYSR-UHFFFAOYSA-N
XLogP2.07
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.29
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride?
The IUPAC name of 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride (CID 171520087) is 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride.
What is the SMILES notation for 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride?
The canonical SMILES for 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride is CC(C)CC(=O)N(C=O)CCCCCC(=O)F.
What is the InChIKey of 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride?
The InChIKey is NDLWRPHTMOVYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO3/c1-10(2)8-12(17)14(9-15)7-5-3-4-6-11(13)16/h9-10H,3-8H2,1-2H3.
What are the key properties of 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride?
6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride has a molecular weight of 245.29 g/mol, XLogP of 2.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[formyl(3-methylbutanoyl)amino]hexanoyl fluoride is sourced from PubChem (CID 171520087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).