2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid

C10H8BrClF2O3 — CID 171019584

IUPAC2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1c(CBr)ccc(Cl)c1OC(F)F
InChIInChI=1S/C10H8BrClF2O3/c11-4-5-1-2-7(12)9(17-10(13)14)6(5)3-8(15)16/h1-2,10H,3-4H2,(H,15,16)
InChIKeyGGBHQJUUWOUEIB-UHFFFAOYSA-N
MW329.52 g/mol
LogP3.46
Rot. Bonds5

About 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid

2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid (PubChem CID 171019584) has the molecular formula C10H8BrClF2O3 and a molecular weight of 329.52 g/mol. Its IUPAC name is 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
PubChem CID171019584
Molecular FormulaC10H8BrClF2O3
Molecular Weight329.52 g/mol
Exact Mass327.93
IUPAC Name2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1c(CBr)ccc(Cl)c1OC(F)F
InChIInChI=1S/C10H8BrClF2O3/c11-4-5-1-2-7(12)9(17-10(13)14)6(5)3-8(15)16/h1-2,10H,3-4H2,(H,15,16)
InChIKeyGGBHQJUUWOUEIB-UHFFFAOYSA-N
XLogP3.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.52
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(bromomethyl)-6-chloro-2-(difluoromethoxy)phenyl]acetic acid
CID 171019858
2-[2,4-dichloro-3-(difluoromethoxy)phenyl]acetic acid
CID 119020580
2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
CID 171024912
2-[2-bromo-6-chloro-3-(difluoromethoxy)phenyl]acetic acid
CID 171000608
2-[5-chloro-2-(difluoromethoxy)-3-methylphenyl]acetic acid
CID 171005263
3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
2-[3,6-dichloro-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 121228253
(2S)-2-[2,4-dichloro-3-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 125129554
1-(bromomethyl)-5-chloro-2-(difluoromethoxy)-3-methylbenzene
CID 131311635
2-[3-(bromomethyl)-5-(difluoromethoxy)-2-methylphenyl]acetic acid
CID 171023330
2-bromo-1-[3-chloro-2-(difluoromethoxy)phenyl]propan-1-one
CID 134619168
methyl 2-(bromomethyl)-6-chloro-3-(difluoromethoxy)benzoate
CID 171012622

Frequently Asked Questions

What is the IUPAC name of 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid?
The IUPAC name of 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid (CID 171019584) is 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid is O=C(O)Cc1c(CBr)ccc(Cl)c1OC(F)F.
What is the InChIKey of 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid?
The InChIKey is GGBHQJUUWOUEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClF2O3/c11-4-5-1-2-7(12)9(17-10(13)14)6(5)3-8(15)16/h1-2,10H,3-4H2,(H,15,16).
What are the key properties of 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid?
2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid has a molecular weight of 329.52 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid is sourced from PubChem (CID 171019584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).