N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride

C11H21FN2O2 — CID 144770486

IUPACN-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride
SMILESCC(=O)NCC(C)(C)CC(C)(C)NC(=O)F
InChIInChI=1S/C11H21FN2O2/c1-8(15)13-7-10(2,3)6-11(4,5)14-9(12)16/h6-7H2,1-5H3,(H,13,15)(H,14,16)
InChIKeyZJQFFNLYYNDBHQ-UHFFFAOYSA-N
MW232.30 g/mol
LogP2.00
Rot. Bonds5

About N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride

N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride (PubChem CID 144770486) has the molecular formula C11H21FN2O2 and a molecular weight of 232.30 g/mol. Its IUPAC name is N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride.

Molecular Properties

Compound NameN-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride
PubChem CID144770486
Molecular FormulaC11H21FN2O2
Molecular Weight232.30 g/mol
Exact Mass232.16
IUPAC NameN-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride
SMILESCC(=O)NCC(C)(C)CC(C)(C)NC(=O)F
InChIInChI=1S/C11H21FN2O2/c1-8(15)13-7-10(2,3)6-11(4,5)14-9(12)16/h6-7H2,1-5H3,(H,13,15)(H,14,16)
InChIKeyZJQFFNLYYNDBHQ-UHFFFAOYSA-N
XLogP2.00
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride?
The IUPAC name of N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride (CID 144770486) is N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride.
What is the SMILES notation for N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride?
The canonical SMILES for N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride is CC(=O)NCC(C)(C)CC(C)(C)NC(=O)F.
What is the InChIKey of N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride?
The InChIKey is ZJQFFNLYYNDBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21FN2O2/c1-8(15)13-7-10(2,3)6-11(4,5)14-9(12)16/h6-7H2,1-5H3,(H,13,15)(H,14,16).
What are the key properties of N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride?
N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride has a molecular weight of 232.30 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetamido-2,4,4-trimethylpentan-2-yl)carbamoyl fluoride is sourced from PubChem (CID 144770486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).