1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

C8H11BrFN3O — CID 12806793

IUPAC1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(CF)C(=O)C(Br)n1cncn1
InChIInChI=1S/C8H11BrFN3O/c1-8(2,3-10)6(14)7(9)13-5-11-4-12-13/h4-5,7H,3H2,1-2H3
InChIKeyDCMHBIVYIXAOBO-UHFFFAOYSA-N
MW264.10 g/mol
LogP1.74
Rot. Bonds4

About 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one

1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 12806793) has the molecular formula C8H11BrFN3O and a molecular weight of 264.10 g/mol. Its IUPAC name is 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID12806793
Molecular FormulaC8H11BrFN3O
Molecular Weight264.10 g/mol
Exact Mass263.01
IUPAC Name1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESCC(C)(CF)C(=O)C(Br)n1cncn1
InChIInChI=1S/C8H11BrFN3O/c1-8(2,3-10)6(14)7(9)13-5-11-4-12-13/h4-5,7H,3H2,1-2H3
InChIKeyDCMHBIVYIXAOBO-UHFFFAOYSA-N
XLogP1.74
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.10
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 94069814
N-(2,3-dihydroxy-2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 66170276
N-(2-methylpropyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 60729141
(2S)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pentan-3-one
CID 12925563
(3S)-3-(1,2,4-triazol-1-yl)butan-2-one
CID 1486533
2-(1,2,4-triazol-1-yl)propanoic acid
CID 16785201
2-methylpropyl 2-(1,2,4-triazol-1-yl)propanoate
CID 2783857
4-chloro-3-(chloromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-chloro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one;4-fluoro-3-(fluoromethyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 173437792
4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one
CID 70552957
8-(4-bromophenoxy)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)octan-3-one
CID 15360128
8-(4-fluorophenyl)-2,2-dimethyl-4-(1,2,4-triazol-1-yl)oct-7-en-3-one
CID 67320097
N-(2-hydroxy-2-methylbutyl)-2-(1,2,4-triazol-1-yl)propanamide
CID 65115000

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one (CID 12806793) is 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is CC(C)(CF)C(=O)C(Br)n1cncn1.
What is the InChIKey of 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is DCMHBIVYIXAOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrFN3O/c1-8(2,3-10)6(14)7(9)13-5-11-4-12-13/h4-5,7H,3H2,1-2H3.
What are the key properties of 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one?
1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 264.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 12806793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).