3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one

C10H8BrClF2O2 — CID 134625308

IUPAC3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C10H8BrClF2O2/c11-2-1-9(15)6-3-7(12)5-8(4-6)16-10(13)14/h3-5,10H,1-2H2
InChIKeySYASQSNGTZGRLH-UHFFFAOYSA-N
MW313.53 g/mol
LogP3.91
Rot. Bonds5

About 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one

3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one (PubChem CID 134625308) has the molecular formula C10H8BrClF2O2 and a molecular weight of 313.53 g/mol. Its IUPAC name is 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one.

Molecular Properties

Compound Name3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
PubChem CID134625308
Molecular FormulaC10H8BrClF2O2
Molecular Weight313.53 g/mol
Exact Mass311.94
IUPAC Name3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one
SMILESO=C(CCBr)c1cc(Cl)cc(OC(F)F)c1
InChIInChI=1S/C10H8BrClF2O2/c11-2-1-9(15)6-3-7(12)5-8(4-6)16-10(13)14/h3-5,10H,1-2H2
InChIKeySYASQSNGTZGRLH-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.91
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-[3-(difluoromethoxy)-5-hydroxyphenyl]propan-1-one
CID 134625271
2-[3-(3-bromopropanoyl)-5-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656662
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
3-chloro-1-(3-chloro-5-methoxyphenyl)propan-1-one
CID 134658373
3-bromo-1-[2-(chloromethyl)-5-(difluoromethoxy)phenyl]propan-1-one
CID 134624329
3-bromo-1-[4-bromo-3-(difluoromethoxy)phenyl]propan-1-one
CID 134623107
3-bromo-1-[5-(difluoromethoxy)-2-iodophenyl]propan-1-one
CID 134625517
3-bromo-1-[4-(difluoromethoxy)-3-fluorophenyl]propan-1-one
CID 134625396
3-bromo-1-[5-(difluoromethoxy)-2-sulfanylphenyl]propan-1-one
CID 134625019
[3-chloro-5-(difluoromethoxy)phenyl] carbamate
CID 174190375
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
2-bromo-1-(3-chloro-5-fluorophenyl)ethanone
CID 86639184

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one?
The IUPAC name of 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one (CID 134625308) is 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one.
What is the SMILES notation for 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one?
The canonical SMILES for 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one is O=C(CCBr)c1cc(Cl)cc(OC(F)F)c1.
What is the InChIKey of 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one?
The InChIKey is SYASQSNGTZGRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O2/c11-2-1-9(15)6-3-7(12)5-8(4-6)16-10(13)14/h3-5,10H,1-2H2.
What are the key properties of 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one?
3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one has a molecular weight of 313.53 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-[3-chloro-5-(difluoromethoxy)phenyl]propan-1-one is sourced from PubChem (CID 134625308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).