1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one

C10H9BrClFO2 — CID 118835774

IUPAC1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(OCF)cc1Br
InChIInChI=1S/C10H9BrClFO2/c11-9-5-7(15-6-13)1-2-8(9)10(14)3-4-12/h1-2,5H,3-4,6H2
InChIKeyDCTUXLBNVZXTLU-UHFFFAOYSA-N
MW295.54 g/mol
LogP3.57
Rot. Bonds5

About 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one

1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one (PubChem CID 118835774) has the molecular formula C10H9BrClFO2 and a molecular weight of 295.54 g/mol. Its IUPAC name is 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one.

Molecular Properties

Compound Name1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
PubChem CID118835774
Molecular FormulaC10H9BrClFO2
Molecular Weight295.54 g/mol
Exact Mass293.95
IUPAC Name1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one
SMILESO=C(CCCl)c1ccc(OCF)cc1Br
InChIInChI=1S/C10H9BrClFO2/c11-9-5-7(15-6-13)1-2-8(9)10(14)3-4-12/h1-2,5H,3-4,6H2
InChIKeyDCTUXLBNVZXTLU-UHFFFAOYSA-N
XLogP3.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.54
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(2-bromo-4-ethoxyphenyl)propan-1-one
CID 134624468
1-[2-bromo-4-(difluoromethyl)phenyl]-3-chloropropan-1-one
CID 119016324
2-bromo-4-(2-fluoroethoxy)benzoic acid
CID 87321445
1-(2-bromo-4-ethylphenyl)-3-chloropropan-1-one
CID 118846965
1,2-dibromo-4-(fluoromethoxy)benzene
CID 141054271
methyl 2-[3-bromo-4-(3-chloropropanoyl)phenyl]acetate
CID 134634912
2-bromo-1,4-bis(fluoromethoxy)benzene
CID 150344358
2-bromo-4-(3-chloropropanoyl)benzoyl chloride
CID 134619224
1-(2-bromo-5-hydroxyphenyl)-3-chloropropan-1-one
CID 118807508
ethyl 4-(2-bromo-4-methoxyphenyl)-4-oxobutanoate
CID 57424263
1-(4-bromo-2-sulfanylphenyl)-3-chloropropan-1-one
CID 118818951
4-bromo-2-(3-chloropropanoyl)benzoic acid
CID 118800072

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one?
The IUPAC name of 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one (CID 118835774) is 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one.
What is the SMILES notation for 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one?
The canonical SMILES for 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one is O=C(CCCl)c1ccc(OCF)cc1Br.
What is the InChIKey of 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one?
The InChIKey is DCTUXLBNVZXTLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClFO2/c11-9-5-7(15-6-13)1-2-8(9)10(14)3-4-12/h1-2,5H,3-4,6H2.
What are the key properties of 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one?
1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one has a molecular weight of 295.54 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-(fluoromethoxy)phenyl]-3-chloropropan-1-one is sourced from PubChem (CID 118835774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).