tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate

C12H18F2N2O2 — CID 167745083

IUPACtert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCn1cnc(C(F)F)c1
InChIInChI=1S/C12H18F2N2O2/c1-12(2,3)18-10(17)5-4-6-16-7-9(11(13)14)15-8-16/h7-8,11H,4-6H2,1-3H3
InChIKeyLXRRYXZSHZWUFS-UHFFFAOYSA-N
MW260.28 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate

tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate (PubChem CID 167745083) has the molecular formula C12H18F2N2O2 and a molecular weight of 260.28 g/mol. Its IUPAC name is tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate.

Molecular Properties

Compound Nametert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate
PubChem CID167745083
Molecular FormulaC12H18F2N2O2
Molecular Weight260.28 g/mol
Exact Mass260.13
IUPAC Nametert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate
SMILESCC(C)(C)OC(=O)CCCn1cnc(C(F)F)c1
InChIInChI=1S/C12H18F2N2O2/c1-12(2,3)18-10(17)5-4-6-16-7-9(11(13)14)15-8-16/h7-8,11H,4-6H2,1-3H3
InChIKeyLXRRYXZSHZWUFS-UHFFFAOYSA-N
XLogP2.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.28
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate?
The IUPAC name of tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate (CID 167745083) is tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate.
What is the SMILES notation for tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate?
The canonical SMILES for tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate is CC(C)(C)OC(=O)CCCn1cnc(C(F)F)c1.
What is the InChIKey of tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate?
The InChIKey is LXRRYXZSHZWUFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O2/c1-12(2,3)18-10(17)5-4-6-16-7-9(11(13)14)15-8-16/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate?
tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate has a molecular weight of 260.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-(difluoromethyl)imidazol-1-yl]butanoate is sourced from PubChem (CID 167745083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).