butyl 2,2-difluorocyclopropane-1-carboxylate

C8H12F2O2 — CID 2761400

IUPACbutyl 2,2-difluorocyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3
InChIKeyJHIWVOJDXOSYLW-UHFFFAOYSA-N
MW178.18 g/mol
LogP1.98
Rot. Bonds4

About butyl 2,2-difluorocyclopropane-1-carboxylate

butyl 2,2-difluorocyclopropane-1-carboxylate (PubChem CID 2761400) has the molecular formula C8H12F2O2 and a molecular weight of 178.18 g/mol. Its IUPAC name is butyl 2,2-difluorocyclopropane-1-carboxylate.

Molecular Properties

Compound Namebutyl 2,2-difluorocyclopropane-1-carboxylate
PubChem CID2761400
Molecular FormulaC8H12F2O2
Molecular Weight178.18 g/mol
Exact Mass178.08
IUPAC Namebutyl 2,2-difluorocyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1(F)F
InChIInChI=1S/C8H12F2O2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3
InChIKeyJHIWVOJDXOSYLW-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.18
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2,2-difluorocyclopropane-1-carboxylate?
The IUPAC name of butyl 2,2-difluorocyclopropane-1-carboxylate (CID 2761400) is butyl 2,2-difluorocyclopropane-1-carboxylate.
What is the SMILES notation for butyl 2,2-difluorocyclopropane-1-carboxylate?
The canonical SMILES for butyl 2,2-difluorocyclopropane-1-carboxylate is CCCCOC(=O)C1CC1(F)F.
What is the InChIKey of butyl 2,2-difluorocyclopropane-1-carboxylate?
The InChIKey is JHIWVOJDXOSYLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O2/c1-2-3-4-12-7(11)6-5-8(6,9)10/h6H,2-5H2,1H3.
What are the key properties of butyl 2,2-difluorocyclopropane-1-carboxylate?
butyl 2,2-difluorocyclopropane-1-carboxylate has a molecular weight of 178.18 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2,2-difluorocyclopropane-1-carboxylate is sourced from PubChem (CID 2761400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).