2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid

C12H12BrFN2O5 — CID 116736669

IUPAC2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-6-7(15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyXVZJORCAVXNVOD-UHFFFAOYSA-N
MW363.14 g/mol
LogP2.18
Rot. Bonds4

About 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid

2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid (PubChem CID 116736669) has the molecular formula C12H12BrFN2O5 and a molecular weight of 363.14 g/mol. Its IUPAC name is 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
PubChem CID116736669
Molecular FormulaC12H12BrFN2O5
Molecular Weight363.14 g/mol
Exact Mass361.99
IUPAC Name2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid
SMILESO=C(O)CC1COCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H12BrFN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-6-7(15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18)
InChIKeyXVZJORCAVXNVOD-UHFFFAOYSA-N
XLogP2.18
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.14
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]acetic acid
CID 116736600
[1-(5-bromo-4-fluoro-2-nitrophenyl)piperidin-2-yl]methanol
CID 116739629
2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
2-[4-(4-bromo-2-methylphenyl)morpholin-3-yl]acetic acid
CID 117009374
methyl 4-fluoro-5-[3-(2-hydroxyethyl)morpholin-4-yl]-2-nitrobenzoate
CID 175884079
4-bromo-5-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-2-nitrobenzonitrile
CID 171094713
4-(5-bromo-2-fluoro-4-nitrophenyl)morpholine
CID 2871883
[4-[(3S)-3-(2-hydroxyethyl)morpholin-4-yl]-3-nitrophenyl]-phenylmethanone
CID 97248149
1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
CID 116739541
1-(4-bromo-5-fluoro-2-nitrophenyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79369910
[1-(5-bromo-4-fluoro-2-nitrophenyl)-4-methoxypiperidin-2-yl]methanamine
CID 116739598
1-(5-bromo-4-fluoro-2-nitrophenyl)-2-phenylpyrrolidine
CID 118141821

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid?
The IUPAC name of 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid (CID 116736669) is 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid.
What is the SMILES notation for 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid?
The canonical SMILES for 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid is O=C(O)CC1COCCN1c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid?
The InChIKey is XVZJORCAVXNVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN2O5/c13-8-4-10(11(16(19)20)5-9(8)14)15-1-2-21-6-7(15)3-12(17)18/h4-5,7H,1-3,6H2,(H,17,18).
What are the key properties of 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid?
2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid has a molecular weight of 363.14 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-4-fluoro-2-nitrophenyl)morpholin-3-yl]acetic acid is sourced from PubChem (CID 116736669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).