1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea

C11H18F2N4O — CID 91172428

IUPAC1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCc1cn(CC(F)F)cn1
InChIInChI=1S/C11H18F2N4O/c1-8(2)16-11(18)14-4-3-9-5-17(7-15-9)6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H2,14,16,18)
InChIKeyIFLWYIDEFXSKDM-UHFFFAOYSA-N
MW260.29 g/mol
LogP1.40
Rot. Bonds6

About 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea

1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea (PubChem CID 91172428) has the molecular formula C11H18F2N4O and a molecular weight of 260.29 g/mol. Its IUPAC name is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea
PubChem CID91172428
Molecular FormulaC11H18F2N4O
Molecular Weight260.29 g/mol
Exact Mass260.14
IUPAC Name1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCCc1cn(CC(F)F)cn1
InChIInChI=1S/C11H18F2N4O/c1-8(2)16-11(18)14-4-3-9-5-17(7-15-9)6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H2,14,16,18)
InChIKeyIFLWYIDEFXSKDM-UHFFFAOYSA-N
XLogP1.40
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea?
The IUPAC name of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea (CID 91172428) is 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea is CC(C)NC(=O)NCCc1cn(CC(F)F)cn1.
What is the InChIKey of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea?
The InChIKey is IFLWYIDEFXSKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4O/c1-8(2)16-11(18)14-4-3-9-5-17(7-15-9)6-10(12)13/h5,7-8,10H,3-4,6H2,1-2H3,(H2,14,16,18).
What are the key properties of 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea?
1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea has a molecular weight of 260.29 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-(2,2-difluoroethyl)imidazol-4-yl]ethyl]-3-propan-2-ylurea is sourced from PubChem (CID 91172428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).