1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride

C6H7ClF2N2O — CID 23343212

IUPAC1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride
SMILESCl.O=C(Cc1cnc[nH]1)C(F)F
InChIInChI=1S/C6H6F2N2O.ClH/c7-6(8)5(11)1-4-2-9-3-10-4;/h2-3,6H,1H2,(H,9,10);1H
InChIKeyJKVGVCKUTFXAJP-UHFFFAOYSA-N
MW196.58 g/mol
LogP1.21
Rot. Bonds3

About 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride

1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride (PubChem CID 23343212) has the molecular formula C6H7ClF2N2O and a molecular weight of 196.58 g/mol. Its IUPAC name is 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride.

Molecular Properties

Compound Name1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride
PubChem CID23343212
Molecular FormulaC6H7ClF2N2O
Molecular Weight196.58 g/mol
Exact Mass196.02
IUPAC Name1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride
SMILESCl.O=C(Cc1cnc[nH]1)C(F)F
InChIInChI=1S/C6H6F2N2O.ClH/c7-6(8)5(11)1-4-2-9-3-10-4;/h2-3,6H,1H2,(H,9,10);1H
InChIKeyJKVGVCKUTFXAJP-UHFFFAOYSA-N
XLogP1.21
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.58
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride?
The IUPAC name of 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride (CID 23343212) is 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride.
What is the SMILES notation for 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride?
The canonical SMILES for 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride is Cl.O=C(Cc1cnc[nH]1)C(F)F.
What is the InChIKey of 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride?
The InChIKey is JKVGVCKUTFXAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N2O.ClH/c7-6(8)5(11)1-4-2-9-3-10-4;/h2-3,6H,1H2,(H,9,10);1H.
What are the key properties of 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride?
1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride has a molecular weight of 196.58 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-difluoro-3-(1H-imidazol-5-yl)propan-2-one;hydrochloride is sourced from PubChem (CID 23343212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).