3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one

C7H8BrF4NO — CID 130698703

IUPAC3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
SMILESO=C(CCBr)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H8BrF4NO/c8-2-1-5(14)13-3-6(9,10)7(11,12)4-13/h1-4H2
InChIKeyKLSHXEFUDAZKGN-UHFFFAOYSA-N
MW278.04 g/mol
LogP1.88
Rot. Bonds2

About 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one

3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one (PubChem CID 130698703) has the molecular formula C7H8BrF4NO and a molecular weight of 278.04 g/mol. Its IUPAC name is 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
PubChem CID130698703
Molecular FormulaC7H8BrF4NO
Molecular Weight278.04 g/mol
Exact Mass276.97
IUPAC Name3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one
SMILESO=C(CCBr)N1CC(F)(F)C(F)(F)C1
InChIInChI=1S/C7H8BrF4NO/c8-2-1-5(14)13-3-6(9,10)7(11,12)4-13/h1-4H2
InChIKeyKLSHXEFUDAZKGN-UHFFFAOYSA-N
XLogP1.88
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.04
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)ethanone
CID 130681510
1-(4-acetylpiperazin-1-yl)-3-bromopropan-1-one;bromomethane
CID 143056300
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-bromopropan-1-one
CID 66795198
3-bromo-1-[4-(3-bromopropanoyl)piperazin-1-yl]propan-1-one;bis(1,6-dibromohexane-2,3,4,5-tetrol)
CID 174513696
6-amino-1-(3,3-difluoroazetidin-1-yl)hexan-1-one
CID 91109495
3-methyl-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)but-2-en-1-one
CID 130624471
3-bromo-1-[4-[2-[4-(3-bromopropanoyl)-1-methylpiperazin-1-ium-1-yl]ethyl]-4-methylpiperazin-4-ium-1-yl]propan-1-one
CID 24842411
methyl 3,3,4,4-tetrafluoropyrrolidine-1-carboxylate
CID 126987071
3,3,4,4-tetrafluoro-N-(2-methylpropyl)pyrrolidine-1-carboxamide
CID 128659331
3-bromo-1-[4-(4-hydroxyphenyl)piperazin-1-yl]propan-1-one
CID 113385212
2-bromo-1-(3-ethyl-3-methylazetidin-1-yl)ethanone
CID 130921516
bis((2S)-2-amino-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one);dihydrochloride
CID 158386943

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one?
The IUPAC name of 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one (CID 130698703) is 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one is O=C(CCBr)N1CC(F)(F)C(F)(F)C1.
What is the InChIKey of 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one?
The InChIKey is KLSHXEFUDAZKGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrF4NO/c8-2-1-5(14)13-3-6(9,10)7(11,12)4-13/h1-4H2.
What are the key properties of 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one?
3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one has a molecular weight of 278.04 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3,3,4,4-tetrafluoropyrrolidin-1-yl)propan-1-one is sourced from PubChem (CID 130698703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).