2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate

C11H7F4N2O5- — CID 21285539

IUPAC2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C([O-])CN(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C11H8F4N2O5/c12-7-1-2-8(17(21)22)6(3-7)4-16(5-9(18)19)10(20)11(13,14)15/h1-3H,4-5H2,(H,18,19)/p-1
InChIKeySDNNXZFAXCYFEF-UHFFFAOYSA-M
MW323.18 g/mol
LogP0.37
Rot. Bonds5

About 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate

2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate (PubChem CID 21285539) has the molecular formula C11H7F4N2O5- and a molecular weight of 323.18 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate
PubChem CID21285539
Molecular FormulaC11H7F4N2O5-
Molecular Weight323.18 g/mol
Exact Mass323.03
IUPAC Name2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate
SMILESO=C([O-])CN(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)C(F)(F)F
InChIInChI=1S/C11H8F4N2O5/c12-7-1-2-8(17(21)22)6(3-7)4-16(5-9(18)19)10(20)11(13,14)15/h1-3H,4-5H2,(H,18,19)/p-1
InChIKeySDNNXZFAXCYFEF-UHFFFAOYSA-M
XLogP0.37
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.18
LogP ≤ 50.37
H-Bond Donors ≤ 50
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-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
CID 119912726
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
2-(3-chloropropyl)-4-fluoro-1-nitrobenzene
CID 118818885
3-[(5-fluoro-2-nitrophenyl)methoxy]thiophene-2-carboxylic acid
CID 63338489
N-[(5-fluoro-2-nitrophenyl)methyl]ethanamine
CID 43443488
4-[(5-fluoro-2-nitrophenyl)methoxy]phenol
CID 43443691
2-[(4-fluoro-2-nitrophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]acetic acid
CID 68639140
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
(5-fluoro-2-nitrophenyl)methyl 2-aminobutanoate
CID 174467122
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate (CID 21285539) is 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate.
What is the SMILES notation for 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The canonical SMILES for 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate is O=C([O-])CN(Cc1cc(F)ccc1[N+](=O)[O-])C(=O)C(F)(F)F.
What is the InChIKey of 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate?
The InChIKey is SDNNXZFAXCYFEF-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H8F4N2O5/c12-7-1-2-8(17(21)22)6(3-7)4-16(5-9(18)19)10(20)11(13,14)15/h1-3H,4-5H2,(H,18,19)/p-1.
What are the key properties of 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate?
2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate has a molecular weight of 323.18 g/mol, XLogP of 0.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitrophenyl)methyl-(2,2,2-trifluoroacetyl)amino]acetate is sourced from PubChem (CID 21285539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).