4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate

C10H12F2N2O2 — CID 163220387

IUPAC4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate
SMILESCc1nccn1CC(=O)OCCC=C(F)F
InChIInChI=1S/C10H12F2N2O2/c1-8-13-4-5-14(8)7-10(15)16-6-2-3-9(11)12/h3-5H,2,6-7H2,1H3
InChIKeyYTVLDMZKNQYNKJ-UHFFFAOYSA-N
MW230.21 g/mol
LogP1.91
Rot. Bonds5

About 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate

4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate (PubChem CID 163220387) has the molecular formula C10H12F2N2O2 and a molecular weight of 230.21 g/mol. Its IUPAC name is 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate.

Molecular Properties

Compound Name4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate
PubChem CID163220387
Molecular FormulaC10H12F2N2O2
Molecular Weight230.21 g/mol
Exact Mass230.09
IUPAC Name4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate
SMILESCc1nccn1CC(=O)OCCC=C(F)F
InChIInChI=1S/C10H12F2N2O2/c1-8-13-4-5-14(8)7-10(15)16-6-2-3-9(11)12/h3-5H,2,6-7H2,1H3
InChIKeyYTVLDMZKNQYNKJ-UHFFFAOYSA-N
XLogP1.91
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.21
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-difluorobut-3-enyl 2-(5-methyltetrazol-2-yl)acetate
CID 163220391
2-(2-methylimidazol-1-yl)ethyl 2-(4-aminopyrazol-1-yl)acetate
CID 54961563
2-(2-methylimidazol-1-yl)ethyl 2-(4-amino-3,5-dimethylpyrazol-1-yl)acetate
CID 61493923
4-methyl-1-(2-methylimidazol-1-yl)pent-3-en-2-one
CID 131186404
2-(2-methylimidazol-1-yl)acetic acid;zinc
CID 175370537
3-methyl-1-(2-methylimidazol-1-yl)butan-2-one
CID 79395102
3-methyl-4-(2-methylimidazol-1-yl)but-2-enoic acid
CID 77005713
2-(2-methylimidazol-1-yl)ethyl 2-(2-aminophenoxy)acetate
CID 61493883
1-ethyl-2-methylimidazole;2,2,2-trifluoroacetic acid
CID 171928929
tert-butyl 2-[[2-(2-methylimidazol-1-yl)acetyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
CID 59404348
butyl 2-[2-(hydroxymethyl)imidazol-1-yl]acetate
CID 62223337
N-(2-(18F)fluoroethyl)-2-(2-methylimidazol-1-yl)acetamide
CID 44626128

Frequently Asked Questions

What is the IUPAC name of 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate?
The IUPAC name of 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate (CID 163220387) is 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate.
What is the SMILES notation for 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate?
The canonical SMILES for 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate is Cc1nccn1CC(=O)OCCC=C(F)F.
What is the InChIKey of 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate?
The InChIKey is YTVLDMZKNQYNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F2N2O2/c1-8-13-4-5-14(8)7-10(15)16-6-2-3-9(11)12/h3-5H,2,6-7H2,1H3.
What are the key properties of 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate?
4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate has a molecular weight of 230.21 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluorobut-3-enyl 2-(2-methylimidazol-1-yl)acetate is sourced from PubChem (CID 163220387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).