4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one

C8H9BrClF2N3O — CID 70552957

IUPAC4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(Cn1cncn1)C(CF)(CF)C(Cl)Br
InChIInChI=1S/C8H9BrClF2N3O/c9-7(10)8(2-11,3-12)6(16)1-15-5-13-4-14-15/h4-5,7H,1-3H2
InChIKeyZHENWCHQVUCGFO-UHFFFAOYSA-N
MW316.53 g/mol
LogP1.73
Rot. Bonds6

About 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one

4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one (PubChem CID 70552957) has the molecular formula C8H9BrClF2N3O and a molecular weight of 316.53 g/mol. Its IUPAC name is 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one.

Molecular Properties

Compound Name4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one
PubChem CID70552957
Molecular FormulaC8H9BrClF2N3O
Molecular Weight316.53 g/mol
Exact Mass314.96
IUPAC Name4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one
SMILESO=C(Cn1cncn1)C(CF)(CF)C(Cl)Br
InChIInChI=1S/C8H9BrClF2N3O/c9-7(10)8(2-11,3-12)6(16)1-15-5-13-4-14-15/h4-5,7H,1-3H2
InChIKeyZHENWCHQVUCGFO-UHFFFAOYSA-N
XLogP1.73
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.53
LogP ≤ 51.73
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

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
N-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)acetamide
CID 130626359
(NE)-N-[4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ylidene]hydroxylamine
CID 88748640
5-(4-chlorophenoxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)pentan-2-one
CID 13269108
3,3-dimethyl-4-phenyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 13210052
1-bromo-4-fluoro-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-one
CID 12806793
2-[[2-(1,2,4-triazol-1-yl)acetyl]amino]propanediamide
CID 136576473
1-(4-bromophenyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 603161
1-(2-fluoroethyl)-1,2,4-triazole
CID 18406854
1-phenyl-2-(1,2,4-triazol-1-yl)ethanone
CID 2764809
1-(1-methylcyclopropyl)-2-(1,2,4-triazol-1-yl)ethanone
CID 12760574
1-(3,4-dihydroxypyrrolidin-1-yl)-2-(1,2,4-triazol-1-yl)ethanone
CID 106671113

Frequently Asked Questions

What is the IUPAC name of 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The IUPAC name of 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one (CID 70552957) is 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one.
What is the SMILES notation for 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The canonical SMILES for 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one is O=C(Cn1cncn1)C(CF)(CF)C(Cl)Br.
What is the InChIKey of 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
The InChIKey is ZHENWCHQVUCGFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrClF2N3O/c9-7(10)8(2-11,3-12)6(16)1-15-5-13-4-14-15/h4-5,7H,1-3H2.
What are the key properties of 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one?
4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one has a molecular weight of 316.53 g/mol, XLogP of 1.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-4-chloro-3,3-bis(fluoromethyl)-1-(1,2,4-triazol-1-yl)butan-2-one is sourced from PubChem (CID 70552957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).