butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate

C12H18F2O2 — CID 66827543

IUPACbutyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(=C(F)F)CC1
InChIInChI=1S/C12H18F2O2/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h10H,2-8H2,1H3
InChIKeyPJXXSSVVMNAYAS-UHFFFAOYSA-N
MW232.27 g/mol
LogP3.67
Rot. Bonds4

About butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate

butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate (PubChem CID 66827543) has the molecular formula C12H18F2O2 and a molecular weight of 232.27 g/mol. Its IUPAC name is butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
PubChem CID66827543
Molecular FormulaC12H18F2O2
Molecular Weight232.27 g/mol
Exact Mass232.13
IUPAC Namebutyl 4-(difluoromethylidene)cyclohexane-1-carboxylate
SMILESCCCCOC(=O)C1CCC(=C(F)F)CC1
InChIInChI=1S/C12H18F2O2/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h10H,2-8H2,1H3
InChIKeyPJXXSSVVMNAYAS-UHFFFAOYSA-N
XLogP3.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.27
LogP ≤ 53.67
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 4-(difluoromethylidene)cyclohexane-1-carboxylate?
The IUPAC name of butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate (CID 66827543) is butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate?
The canonical SMILES for butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate is CCCCOC(=O)C1CCC(=C(F)F)CC1.
What is the InChIKey of butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate?
The InChIKey is PJXXSSVVMNAYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2O2/c1-2-3-8-16-12(15)10-6-4-9(5-7-10)11(13)14/h10H,2-8H2,1H3.
What are the key properties of butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate?
butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate has a molecular weight of 232.27 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(difluoromethylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 66827543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).