2-methylbutyl carbonofluoridate

C6H11FO2 — CID 175333925

IUPAC2-methylbutyl carbonofluoridate
SMILESCCC(C)COC(=O)F
InChIInChI=1S/C6H11FO2/c1-3-5(2)4-9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyCIYPMWRDQPFUTE-UHFFFAOYSA-N
MW134.15 g/mol
LogP2.14
Rot. Bonds3

About 2-methylbutyl carbonofluoridate

2-methylbutyl carbonofluoridate (PubChem CID 175333925) has the molecular formula C6H11FO2 and a molecular weight of 134.15 g/mol. Its IUPAC name is 2-methylbutyl carbonofluoridate.

Molecular Properties

Compound Name2-methylbutyl carbonofluoridate
PubChem CID175333925
Molecular FormulaC6H11FO2
Molecular Weight134.15 g/mol
Exact Mass134.07
IUPAC Name2-methylbutyl carbonofluoridate
SMILESCCC(C)COC(=O)F
InChIInChI=1S/C6H11FO2/c1-3-5(2)4-9-6(7)8/h5H,3-4H2,1-2H3
InChIKeyCIYPMWRDQPFUTE-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.15
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl carbonofluoridate?
The IUPAC name of 2-methylbutyl carbonofluoridate (CID 175333925) is 2-methylbutyl carbonofluoridate.
What is the SMILES notation for 2-methylbutyl carbonofluoridate?
The canonical SMILES for 2-methylbutyl carbonofluoridate is CCC(C)COC(=O)F.
What is the InChIKey of 2-methylbutyl carbonofluoridate?
The InChIKey is CIYPMWRDQPFUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11FO2/c1-3-5(2)4-9-6(7)8/h5H,3-4H2,1-2H3.
What are the key properties of 2-methylbutyl carbonofluoridate?
2-methylbutyl carbonofluoridate has a molecular weight of 134.15 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl carbonofluoridate is sourced from PubChem (CID 175333925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).