methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate

C10H8BrClF2O2 — CID 102855684

IUPACmethyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H8BrClF2O2/c1-16-10(15)7(12)3-5-2-6(11)9(14)4-8(5)13/h2,4,7H,3H2,1H3
InChIKeyBGQMRNSAGWBTJF-UHFFFAOYSA-N
MW313.53 g/mol
LogP3.05
Rot. Bonds3

About methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate

methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate (PubChem CID 102855684) has the molecular formula C10H8BrClF2O2 and a molecular weight of 313.53 g/mol. Its IUPAC name is methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate.

Molecular Properties

Compound Namemethyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
PubChem CID102855684
Molecular FormulaC10H8BrClF2O2
Molecular Weight313.53 g/mol
Exact Mass311.94
IUPAC Namemethyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate
SMILESCOC(=O)C(Cl)Cc1cc(Br)c(F)cc1F
InChIInChI=1S/C10H8BrClF2O2/c1-16-10(15)7(12)3-5-2-6(11)9(14)4-8(5)13/h2,4,7H,3H2,1H3
InChIKeyBGQMRNSAGWBTJF-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.53
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl 2-amino-3-(5-bromo-4-fluoro-2-hydroxyphenyl)propanoate
CID 170884169
methyl 2-chloro-3-(2,3-difluorophenyl)propanoate
CID 83195193
methyl 3-(4-bromo-2-methylphenyl)-2-chloropropanoate
CID 79021527
2-(5-bromo-4-fluoro-2-hydroxyphenyl)acetic acid
CID 83900317
methyl 3-(4-bromo-3-chlorophenyl)-2-chloropropanoate
CID 107618014
methyl (2S)-2-chloro-3-(4-fluorophenyl)propanoate
CID 54763159
methyl 3-(4-bromophenyl)-2-chloropropanoate
CID 79021438
2-bromo-3-(4-bromo-2,5-difluorophenyl)propanamide
CID 107608482
methyl (2R)-2-amino-3-(5-amino-2,4-difluorophenyl)propanoate
CID 171238194
methyl 2-(5-bromo-2-fluoro-4-hydroxyphenyl)acetate
CID 131090787
2-bromo-1-(4-bromo-2,5-difluorophenyl)-4-methylpentan-3-one
CID 107616973
methyl 2-bromo-3-(4-bromo-3-fluoroanilino)propanoate
CID 103252659

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate?
The IUPAC name of methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate (CID 102855684) is methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate.
What is the SMILES notation for methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate?
The canonical SMILES for methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate is COC(=O)C(Cl)Cc1cc(Br)c(F)cc1F.
What is the InChIKey of methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate?
The InChIKey is BGQMRNSAGWBTJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O2/c1-16-10(15)7(12)3-5-2-6(11)9(14)4-8(5)13/h2,4,7H,3H2,1H3.
What are the key properties of methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate?
methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate has a molecular weight of 313.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-bromo-2,4-difluorophenyl)-2-chloropropanoate is sourced from PubChem (CID 102855684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).