4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one

C16H19FN2O2 — CID 70248241

IUPAC4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one
SMILESCC(=O)CC(OCCCc1cnc[nH]1)c1ccccc1F
InChIInChI=1S/C16H19FN2O2/c1-12(20)9-16(14-6-2-3-7-15(14)17)21-8-4-5-13-10-18-11-19-13/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyVVOODCXQAQLFPS-UHFFFAOYSA-N
MW290.34 g/mol
LogP3.22
Rot. Bonds8

About 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one

4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one (PubChem CID 70248241) has the molecular formula C16H19FN2O2 and a molecular weight of 290.34 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one
PubChem CID70248241
Molecular FormulaC16H19FN2O2
Molecular Weight290.34 g/mol
Exact Mass290.14
IUPAC Name4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one
SMILESCC(=O)CC(OCCCc1cnc[nH]1)c1ccccc1F
InChIInChI=1S/C16H19FN2O2/c1-12(20)9-16(14-6-2-3-7-15(14)17)21-8-4-5-13-10-18-11-19-13/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3,(H,18,19)
InChIKeyVVOODCXQAQLFPS-UHFFFAOYSA-N
XLogP3.22
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2-methylsulfanylphenyl)methoxy]propyl]-1H-imidazole
CID 70248146
3-(1H-imidazol-5-yl)propyl N-(2-methylpropyl)carbamate
CID 10727902
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-2-phenylethanone
CID 10567715
1-(2,3-difluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]ethanamine
CID 114058190
3-(1H-imidazol-5-yl)propyl N-(3-acetylphenyl)carbamate
CID 11808309
(3S)-N-[3-(1H-imidazol-5-yl)propyl]-3-phenylbutanamide
CID 70244462
3-(1H-imidazol-5-yl)propyl N-(trifluoromethyl)carbamate
CID 19710619
3-[3-(1H-imidazol-5-yl)propoxy]phenol;oxalic acid
CID 21193622
3-(1H-imidazol-5-yl)propyl N-(4-chlorophenyl)carbamate
CID 10062176
3-(2-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]propanamide
CID 112532409
guanidine;3-(1H-imidazol-5-yl)propyl hydrogen sulfate
CID 174589789
5-[3-(2-phenoxyphenoxy)propyl]-1H-imidazole
CID 67692655

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one?
The IUPAC name of 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one (CID 70248241) is 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one.
What is the SMILES notation for 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one?
The canonical SMILES for 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one is CC(=O)CC(OCCCc1cnc[nH]1)c1ccccc1F.
What is the InChIKey of 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one?
The InChIKey is VVOODCXQAQLFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN2O2/c1-12(20)9-16(14-6-2-3-7-15(14)17)21-8-4-5-13-10-18-11-19-13/h2-3,6-7,10-11,16H,4-5,8-9H2,1H3,(H,18,19).
What are the key properties of 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one?
4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one has a molecular weight of 290.34 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-4-[3-(1H-imidazol-5-yl)propoxy]butan-2-one is sourced from PubChem (CID 70248241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).