(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate

C9H9BrF4N2O2 — CID 160821391

IUPAC(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
SMILESCn1ccnc1COC(=O)CC(F)(F)C(F)(F)Br
InChIInChI=1S/C9H9BrF4N2O2/c1-16-3-2-15-6(16)5-18-7(17)4-8(11,12)9(10,13)14/h2-3H,4-5H2,1H3
InChIKeyCSDHPWNWUWIKGH-UHFFFAOYSA-N
MW333.08 g/mol
LogP2.48
Rot. Bonds5

About (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate

(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate (PubChem CID 160821391) has the molecular formula C9H9BrF4N2O2 and a molecular weight of 333.08 g/mol. Its IUPAC name is (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate.

Molecular Properties

Compound Name(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
PubChem CID160821391
Molecular FormulaC9H9BrF4N2O2
Molecular Weight333.08 g/mol
Exact Mass331.98
IUPAC Name(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate
SMILESCn1ccnc1COC(=O)CC(F)(F)C(F)(F)Br
InChIInChI=1S/C9H9BrF4N2O2/c1-16-3-2-15-6(16)5-18-7(17)4-8(11,12)9(10,13)14/h2-3H,4-5H2,1H3
InChIKeyCSDHPWNWUWIKGH-UHFFFAOYSA-N
XLogP2.48
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.08
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 166101479
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(1-methylimidazol-2-yl)methyl 4-fluoro-3-methoxybenzoate
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1-chloro-1,1-difluoro-4-(1-methylimidazol-2-yl)butan-2-one
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5-fluoro-2-[(1-methylimidazol-2-yl)methoxy]benzoic acid
CID 71741821
(1-methylimidazol-2-yl)methyl 4-acetylthiophene-2-carboxylate
CID 75399571
ethyl 2-fluoro-3-(1-methylimidazol-2-yl)propanoate
CID 79738546
4-methoxy-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 103023359
3,3-dimethyl-4-(1-methylimidazol-2-yl)butanoic acid
CID 81003658
2-amino-3,3,3-trifluoro-N,2-dimethyl-N-[(1-methylimidazol-2-yl)methyl]propanamide
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ethyl 2-[bis[(1-methylimidazol-2-yl)methyl]amino]acetate
CID 11197077

Frequently Asked Questions

What is the IUPAC name of (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate?
The IUPAC name of (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate (CID 160821391) is (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate.
What is the SMILES notation for (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate?
The canonical SMILES for (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate is Cn1ccnc1COC(=O)CC(F)(F)C(F)(F)Br.
What is the InChIKey of (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate?
The InChIKey is CSDHPWNWUWIKGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrF4N2O2/c1-16-3-2-15-6(16)5-18-7(17)4-8(11,12)9(10,13)14/h2-3H,4-5H2,1H3.
What are the key properties of (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate?
(1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate has a molecular weight of 333.08 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylimidazol-2-yl)methyl 4-bromo-3,3,4,4-tetrafluorobutanoate is sourced from PubChem (CID 160821391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).