3-(3,3-difluorobutyl)-1H-imidazol-2-one

C7H10F2N2O — CID 130612463

IUPAC3-(3,3-difluorobutyl)-1H-imidazol-2-one
SMILESCC(F)(F)CCn1cc[nH]c1=O
InChIInChI=1S/C7H10F2N2O/c1-7(8,9)2-4-11-5-3-10-6(11)12/h3,5H,2,4H2,1H3,(H,10,12)
InChIKeyLJMQQHYHQSZEEO-UHFFFAOYSA-N
MW176.17 g/mol
LogP1.22
Rot. Bonds3

About 3-(3,3-difluorobutyl)-1H-imidazol-2-one

3-(3,3-difluorobutyl)-1H-imidazol-2-one (PubChem CID 130612463) has the molecular formula C7H10F2N2O and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-(3,3-difluorobutyl)-1H-imidazol-2-one.

Molecular Properties

Compound Name3-(3,3-difluorobutyl)-1H-imidazol-2-one
PubChem CID130612463
Molecular FormulaC7H10F2N2O
Molecular Weight176.17 g/mol
Exact Mass176.08
IUPAC Name3-(3,3-difluorobutyl)-1H-imidazol-2-one
SMILESCC(F)(F)CCn1cc[nH]c1=O
InChIInChI=1S/C7H10F2N2O/c1-7(8,9)2-4-11-5-3-10-6(11)12/h3,5H,2,4H2,1H3,(H,10,12)
InChIKeyLJMQQHYHQSZEEO-UHFFFAOYSA-N
XLogP1.22
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-fluorobutyl)-1H-imidazol-2-one
CID 69179192
3-(2,2-difluoroethyl)-1H-imidazol-2-one
CID 103125858
3-(4,4,4-trifluorobutyl)-1H-imidazol-2-one
CID 103125861
3-(2,2,2-trifluoroethyl)-1H-imidazol-2-one
CID 116013724
3-methyl-4-(trifluoromethyl)-1H-imidazol-2-one
CID 123871107
3-[(2,2-difluorocyclopropyl)methyl]-1H-imidazol-2-one
CID 141356430
3-[(Z)-2-aminoethenyl]-1-(2,2-difluorocyclopropyl)-1-methylurea
CID 169929179
1-Propyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]imidazol-2-one
CID 80582357
3-(3-amino-2,2-difluoropropyl)-1H-imidazol-2-one
CID 103124913
3-(3,3,3-trifluoropropyl)-1H-imidazol-2-one
CID 103125619
3-(5,5,5-trifluoropentyl)-1H-imidazol-2-one
CID 103125863
1-[2-(Aminomethyl)-3,3,3-trifluoropropyl]-3-ethylimidazol-2-one
CID 103366626

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-difluorobutyl)-1H-imidazol-2-one?
The IUPAC name of 3-(3,3-difluorobutyl)-1H-imidazol-2-one (CID 130612463) is 3-(3,3-difluorobutyl)-1H-imidazol-2-one.
What is the SMILES notation for 3-(3,3-difluorobutyl)-1H-imidazol-2-one?
The canonical SMILES for 3-(3,3-difluorobutyl)-1H-imidazol-2-one is CC(F)(F)CCn1cc[nH]c1=O.
What is the InChIKey of 3-(3,3-difluorobutyl)-1H-imidazol-2-one?
The InChIKey is LJMQQHYHQSZEEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10F2N2O/c1-7(8,9)2-4-11-5-3-10-6(11)12/h3,5H,2,4H2,1H3,(H,10,12).
What are the key properties of 3-(3,3-difluorobutyl)-1H-imidazol-2-one?
3-(3,3-difluorobutyl)-1H-imidazol-2-one has a molecular weight of 176.17 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-difluorobutyl)-1H-imidazol-2-one is sourced from PubChem (CID 130612463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).