1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one

C12H13BrF2O — CID 131366426

IUPAC1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
SMILESCCc1ccc(C(F)F)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H13BrF2O/c1-3-8-4-5-9(12(14)15)10(6-8)11(13)7(2)16/h4-6,11-12H,3H2,1-2H3
InChIKeyUPCFLWDSXFEEMC-UHFFFAOYSA-N
MW291.14 g/mol
LogP4.21
Rot. Bonds4

About 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one

1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one (PubChem CID 131366426) has the molecular formula C12H13BrF2O and a molecular weight of 291.14 g/mol. Its IUPAC name is 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one.

Molecular Properties

Compound Name1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
PubChem CID131366426
Molecular FormulaC12H13BrF2O
Molecular Weight291.14 g/mol
Exact Mass290.01
IUPAC Name1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one
SMILESCCc1ccc(C(F)F)c(C(Br)C(C)=O)c1
InChIInChI=1S/C12H13BrF2O/c1-3-8-4-5-9(12(14)15)10(6-8)11(13)7(2)16/h4-6,11-12H,3H2,1-2H3
InChIKeyUPCFLWDSXFEEMC-UHFFFAOYSA-N
XLogP4.21
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.14
LogP ≤ 54.21
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

1-bromo-1-[4-ethyl-2-(trifluoromethyl)phenyl]propan-2-one
CID 134615984
2-[2-(1-bromo-2-oxopropyl)-4-ethylphenyl]acetic acid
CID 170837181
2-[2-(1-bromo-2-oxopropyl)-5-ethylphenyl]acetic acid
CID 170837279
2-(1-bromo-2-oxopropyl)-5-ethylbenzaldehyde
CID 131555518
2-(1-bromo-2-oxopropyl)-4-ethylbenzonitrile
CID 131399567
1-bromo-1-[2-(difluoromethyl)-5-methylsulfanylphenyl]propan-2-one
CID 131411578
2-(difluoromethyl)-1,4-diethylbenzene
CID 143346890
1-bromo-1-[4-(difluoromethyl)-2-methylphenyl]propan-2-one
CID 131294022
1-bromo-1-[2-bromo-5-(hydroxymethyl)phenyl]propan-2-one
CID 131190688
2-(difluoromethyl)-4-ethyl-1-prop-1-en-2-ylbenzene
CID 139388860
1-bromo-1-[3-bromo-4-(difluoromethyl)phenyl]propan-2-one
CID 131555608
1-bromo-1-[2-(bromomethyl)-5-(difluoromethyl)phenyl]propan-2-one
CID 131507338

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one?
The IUPAC name of 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one (CID 131366426) is 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one.
What is the SMILES notation for 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one?
The canonical SMILES for 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one is CCc1ccc(C(F)F)c(C(Br)C(C)=O)c1.
What is the InChIKey of 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one?
The InChIKey is UPCFLWDSXFEEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2O/c1-3-8-4-5-9(12(14)15)10(6-8)11(13)7(2)16/h4-6,11-12H,3H2,1-2H3.
What are the key properties of 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one?
1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one has a molecular weight of 291.14 g/mol, XLogP of 4.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-[2-(difluoromethyl)-5-ethylphenyl]propan-2-one is sourced from PubChem (CID 131366426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).