(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one

C11H7BrF6O — CID 90951928

IUPAC(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
SMILESC[C@@H](Br)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6O/c1-5(12)9(19)6-2-7(10(13,14)15)4-8(3-6)11(16,17)18/h2-5H,1H3/t5-/m1/s1
InChIKeySOVNNTVCMDQPII-RXMQYKEDSA-N
MW349.07 g/mol
LogP4.69
Rot. Bonds2

About (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one

(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one (PubChem CID 90951928) has the molecular formula C11H7BrF6O and a molecular weight of 349.07 g/mol. Its IUPAC name is (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one.

Molecular Properties

Compound Name(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
PubChem CID90951928
Molecular FormulaC11H7BrF6O
Molecular Weight349.07 g/mol
Exact Mass347.96
IUPAC Name(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one
SMILESC[C@@H](Br)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C11H7BrF6O/c1-5(12)9(19)6-2-7(10(13,14)15)4-8(3-6)11(16,17)18/h2-5H,1H3/t5-/m1/s1
InChIKeySOVNNTVCMDQPII-RXMQYKEDSA-N
XLogP4.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
2-chloro-1-[3-(difluoromethyl)-5-(trifluoromethyl)phenyl]propan-1-one
CID 119008601
2-[3,5-bis(trifluoromethyl)benzoyl]-4,4-dimethyl-3-oxopentanenitrile
CID 165115664
2-bromo-1-(4-tert-butylphenyl)propan-1-one
CID 43144127
2-bromo-1-[5-(trifluoromethyl)-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619024
[(2S)-1-amino-1-oxopropan-2-yl] 3,5-bis(trifluoromethyl)benzoate
CID 7796154
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
2,2-dichloro-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethanone
CID 146008732
1-[3,5-bis(methylsulfanyl)phenyl]-2-bromopropan-1-one
CID 118843529
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-bromoacetate
CID 10384209

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one?
The IUPAC name of (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one (CID 90951928) is (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one.
What is the SMILES notation for (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one?
The canonical SMILES for (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one is C[C@@H](Br)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one?
The InChIKey is SOVNNTVCMDQPII-RXMQYKEDSA-N. The full InChI is InChI=1S/C11H7BrF6O/c1-5(12)9(19)6-2-7(10(13,14)15)4-8(3-6)11(16,17)18/h2-5H,1H3/t5-/m1/s1.
What are the key properties of (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one?
(2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one has a molecular weight of 349.07 g/mol, XLogP of 4.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropan-1-one is sourced from PubChem (CID 90951928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).