N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride

C12H24FNO3 — CID 142467724

IUPACN-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride
SMILESCC(C)CCOC(C)(C)COCCNC(=O)F
InChIInChI=1S/C12H24FNO3/c1-10(2)5-7-17-12(3,4)9-16-8-6-14-11(13)15/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyKHIOOOSPOIGXMA-UHFFFAOYSA-N
MW249.33 g/mol
LogP2.52
Rot. Bonds9

About N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride

N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride (PubChem CID 142467724) has the molecular formula C12H24FNO3 and a molecular weight of 249.33 g/mol. Its IUPAC name is N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride
PubChem CID142467724
Molecular FormulaC12H24FNO3
Molecular Weight249.33 g/mol
Exact Mass249.17
IUPAC NameN-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride
SMILESCC(C)CCOC(C)(C)COCCNC(=O)F
InChIInChI=1S/C12H24FNO3/c1-10(2)5-7-17-12(3,4)9-16-8-6-14-11(13)15/h10H,5-9H2,1-4H3,(H,14,15)
InChIKeyKHIOOOSPOIGXMA-UHFFFAOYSA-N
XLogP2.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride?
The IUPAC name of N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride (CID 142467724) is N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride.
What is the SMILES notation for N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride?
The canonical SMILES for N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride is CC(C)CCOC(C)(C)COCCNC(=O)F.
What is the InChIKey of N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride?
The InChIKey is KHIOOOSPOIGXMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24FNO3/c1-10(2)5-7-17-12(3,4)9-16-8-6-14-11(13)15/h10H,5-9H2,1-4H3,(H,14,15).
What are the key properties of N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride?
N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride has a molecular weight of 249.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-methyl-2-(3-methylbutoxy)propoxy]ethyl]carbamoyl fluoride is sourced from PubChem (CID 142467724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).