3-[2-bromo-3-(difluoromethoxy)phenyl]propanal

C10H9BrF2O2 — CID 134621335

IUPAC3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
SMILESO=CCCc1cccc(OC(F)F)c1Br
InChIInChI=1S/C10H9BrF2O2/c11-9-7(4-2-6-14)3-1-5-8(9)15-10(12)13/h1,3,5-6,10H,2,4H2
InChIKeyYSEBWKMQNXZRBG-UHFFFAOYSA-N
MW279.08 g/mol
LogP3.18
Rot. Bonds5

About 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal

3-[2-bromo-3-(difluoromethoxy)phenyl]propanal (PubChem CID 134621335) has the molecular formula C10H9BrF2O2 and a molecular weight of 279.08 g/mol. Its IUPAC name is 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal.

Molecular Properties

Compound Name3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
PubChem CID134621335
Molecular FormulaC10H9BrF2O2
Molecular Weight279.08 g/mol
Exact Mass277.98
IUPAC Name3-[2-bromo-3-(difluoromethoxy)phenyl]propanal
SMILESO=CCCc1cccc(OC(F)F)c1Br
InChIInChI=1S/C10H9BrF2O2/c11-9-7(4-2-6-14)3-1-5-8(9)15-10(12)13/h1,3,5-6,10H,2,4H2
InChIKeyYSEBWKMQNXZRBG-UHFFFAOYSA-N
XLogP3.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.08
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-chloropropyl)-3-(difluoromethoxy)benzene
CID 119016478
3-[2-(difluoromethoxy)-3-hydroxyphenyl]propanal
CID 134621112
3-[2-chloro-6-(difluoromethoxy)phenyl]propanal
CID 134621463
3-(2-bromo-3-methylphenyl)propanal
CID 117326157
3-[2-(difluoromethoxy)-4-hydroxyphenyl]propanal
CID 134621127
3-[2-(difluoromethoxy)-5-methylphenyl]propanal
CID 118848434
2-bromo-6-(difluoromethoxy)benzaldehyde
CID 118141947
3-[3-(difluoromethoxy)-4-fluorophenyl]propanal
CID 75406618
4-(difluoromethoxy)-3-(3-oxopropyl)benzonitrile
CID 118823117
3-[4-(difluoromethoxy)-2-fluorophenyl]propanal
CID 134621994
ethyl 2-[2-bromo-3-(3-oxopropyl)phenyl]acetate
CID 134631902
[2-bromo-3-(difluoromethoxy)phenyl]hydrazine
CID 118818799

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal?
The IUPAC name of 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal (CID 134621335) is 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal.
What is the SMILES notation for 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal?
The canonical SMILES for 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal is O=CCCc1cccc(OC(F)F)c1Br.
What is the InChIKey of 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal?
The InChIKey is YSEBWKMQNXZRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2O2/c11-9-7(4-2-6-14)3-1-5-8(9)15-10(12)13/h1,3,5-6,10H,2,4H2.
What are the key properties of 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal?
3-[2-bromo-3-(difluoromethoxy)phenyl]propanal has a molecular weight of 279.08 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-3-(difluoromethoxy)phenyl]propanal is sourced from PubChem (CID 134621335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).