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

C10H8BrF2NO5 — CID 171024912

IUPAC2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])ccc(CBr)c1OC(F)F
InChIInChI=1S/C10H8BrF2NO5/c11-4-5-1-2-7(14(17)18)6(3-8(15)16)9(5)19-10(12)13/h1-2,10H,3-4H2,(H,15,16)
InChIKeyOJPYJKQOZJNLIB-UHFFFAOYSA-N
MW340.08 g/mol
LogP2.72
Rot. Bonds6

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

2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid (PubChem CID 171024912) has the molecular formula C10H8BrF2NO5 and a molecular weight of 340.08 g/mol. Its IUPAC name is 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
PubChem CID171024912
Molecular FormulaC10H8BrF2NO5
Molecular Weight340.08 g/mol
Exact Mass338.96
IUPAC Name2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid
SMILESO=C(O)Cc1c([N+](=O)[O-])ccc(CBr)c1OC(F)F
InChIInChI=1S/C10H8BrF2NO5/c11-4-5-1-2-7(14(17)18)6(3-8(15)16)9(5)19-10(12)13/h1-2,10H,3-4H2,(H,15,16)
InChIKeyOJPYJKQOZJNLIB-UHFFFAOYSA-N
XLogP2.72
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.08
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(bromomethyl)-2-(difluoromethoxy)-6-nitrobenzoic acid
CID 171025020
2-[6-(bromomethyl)-3-chloro-2-(difluoromethoxy)phenyl]acetic acid
CID 171019584
methyl 2-[3-bromo-2-(difluoromethoxy)-6-nitrophenyl]acetate
CID 171014212
2-(3-bromo-2-methoxy-6-nitrophenyl)acetic acid
CID 171007889
1-bromo-3-(difluoromethoxy)-2-fluoro-4-nitrobenzene
CID 118813557
2-[4-(difluoromethoxy)-2-methyl-6-nitrophenyl]acetic acid
CID 171032367
2-[3-(difluoromethoxy)-6-fluoro-2-nitrophenyl]acetic acid
CID 171032012
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
2-[5-(difluoromethoxy)-2-methyl-3-nitrophenyl]acetic acid
CID 171032371
3-bromo-2-(difluoromethoxy)-1-fluoro-4-nitrobenzene
CID 118836001
2-[2-(bromomethyl)-5-fluoro-4-nitrophenyl]acetic acid
CID 171010475
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020

Frequently Asked Questions

What is the IUPAC name of 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid?
The IUPAC name of 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid (CID 171024912) is 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid.
What is the SMILES notation for 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid?
The canonical SMILES for 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid is O=C(O)Cc1c([N+](=O)[O-])ccc(CBr)c1OC(F)F.
What is the InChIKey of 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid?
The InChIKey is OJPYJKQOZJNLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NO5/c11-4-5-1-2-7(14(17)18)6(3-8(15)16)9(5)19-10(12)13/h1-2,10H,3-4H2,(H,15,16).
What are the key properties of 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid?
2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid has a molecular weight of 340.08 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(bromomethyl)-2-(difluoromethoxy)-6-nitrophenyl]acetic acid is sourced from PubChem (CID 171024912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).