N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride

C11H22FNO2 — CID 166768297

IUPACN-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride
SMILESCC(C)CCOC(C)(C)CCNC(=O)F
InChIInChI=1S/C11H22FNO2/c1-9(2)5-8-15-11(3,4)6-7-13-10(12)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyNKVHWXSMXPWKDF-UHFFFAOYSA-N
MW219.30 g/mol
LogP2.90
Rot. Bonds7

About N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride

N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride (PubChem CID 166768297) has the molecular formula C11H22FNO2 and a molecular weight of 219.30 g/mol. Its IUPAC name is N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride.

Molecular Properties

Compound NameN-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride
PubChem CID166768297
Molecular FormulaC11H22FNO2
Molecular Weight219.30 g/mol
Exact Mass219.16
IUPAC NameN-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride
SMILESCC(C)CCOC(C)(C)CCNC(=O)F
InChIInChI=1S/C11H22FNO2/c1-9(2)5-8-15-11(3,4)6-7-13-10(12)14/h9H,5-8H2,1-4H3,(H,13,14)
InChIKeyNKVHWXSMXPWKDF-UHFFFAOYSA-N
XLogP2.90
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.30
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride?
The IUPAC name of N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride (CID 166768297) is N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride.
What is the SMILES notation for N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride?
The canonical SMILES for N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride is CC(C)CCOC(C)(C)CCNC(=O)F.
What is the InChIKey of N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride?
The InChIKey is NKVHWXSMXPWKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22FNO2/c1-9(2)5-8-15-11(3,4)6-7-13-10(12)14/h9H,5-8H2,1-4H3,(H,13,14).
What are the key properties of N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride?
N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride has a molecular weight of 219.30 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-3-(3-methylbutoxy)butyl]carbamoyl fluoride is sourced from PubChem (CID 166768297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).