4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid

C12H13BrF2N2O3 — CID 118648293

IUPAC4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c(F)cc(OCBr)cc2F)CC1
InChIInChI=1S/C12H13BrF2N2O3/c13-7-20-8-5-9(14)11(10(15)6-8)16-1-3-17(4-2-16)12(18)19/h5-6H,1-4,7H2,(H,18,19)
InChIKeyIUOPGDFMNMUBNZ-UHFFFAOYSA-N
MW351.15 g/mol
LogP2.50
Rot. Bonds3

About 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid

4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid (PubChem CID 118648293) has the molecular formula C12H13BrF2N2O3 and a molecular weight of 351.15 g/mol. Its IUPAC name is 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid
PubChem CID118648293
Molecular FormulaC12H13BrF2N2O3
Molecular Weight351.15 g/mol
Exact Mass350.01
IUPAC Name4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(c2c(F)cc(OCBr)cc2F)CC1
InChIInChI=1S/C12H13BrF2N2O3/c13-7-20-8-5-9(14)11(10(15)6-8)16-1-3-17(4-2-16)12(18)19/h5-6H,1-4,7H2,(H,18,19)
InChIKeyIUOPGDFMNMUBNZ-UHFFFAOYSA-N
XLogP2.50
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.15
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2,6-difluoro-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]piperazine-1-carboxylate
CID 118648230
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperidine
CID 129149337
1-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine;2,2,2-trifluoroacetic acid
CID 166758997
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-(4-chloro-2,3,5,6-tetrafluorophenyl)piperazin-1-yl]ethanone
CID 17018407
1-tert-butyl-4-[2,6-difluoro-4-(2-methoxyethoxy)phenyl]piperazine
CID 138741639
2-[4-(4-tert-butylpiperazin-1-yl)-3,5-difluorophenoxy]ethanol
CID 138741506
4-(4-acetyl-1,4-diazepan-1-yl)-3,5-difluorobenzoic acid
CID 63077731
4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
CID 68776024
ethyl 4-(4-cyano-2,6-difluorophenyl)piperazine-1-carboxylate
CID 60602596
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
tert-butyl 4-[2,6-difluoro-4-(2-methoxyethylamino)phenyl]piperazine-1-carboxylate
CID 140787571

Frequently Asked Questions

What is the IUPAC name of 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid (CID 118648293) is 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(c2c(F)cc(OCBr)cc2F)CC1.
What is the InChIKey of 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid?
The InChIKey is IUOPGDFMNMUBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF2N2O3/c13-7-20-8-5-9(14)11(10(15)6-8)16-1-3-17(4-2-16)12(18)19/h5-6H,1-4,7H2,(H,18,19).
What are the key properties of 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid?
4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid has a molecular weight of 351.15 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(bromomethoxy)-2,6-difluorophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118648293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).