2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride

C11H14ClFN2O4 — CID 119912726

IUPAC2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H13FN2O4.ClH/c1-7(11(15)16)13(2)6-8-5-9(12)3-4-10(8)14(17)18;/h3-5,7H,6H2,1-2H3,(H,15,16);1H
InChIKeyBVPMUYDLLLJQHO-UHFFFAOYSA-N
MW292.69 g/mol
LogP2.06
Rot. Bonds5

About 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride

2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride (PubChem CID 119912726) has the molecular formula C11H14ClFN2O4 and a molecular weight of 292.69 g/mol. Its IUPAC name is 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride.

Molecular Properties

Compound Name2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
PubChem CID119912726
Molecular FormulaC11H14ClFN2O4
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride
SMILESCC(C(=O)O)N(C)Cc1cc(F)ccc1[N+](=O)[O-].Cl
InChIInChI=1S/C11H13FN2O4.ClH/c1-7(11(15)16)13(2)6-8-5-9(12)3-4-10(8)14(17)18;/h3-5,7H,6H2,1-2H3,(H,15,16);1H
InChIKeyBVPMUYDLLLJQHO-UHFFFAOYSA-N
XLogP2.06
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-fluoro-2-methylphenyl)methyl-methylamino]propanoic acid
CID 105372419
2-[(5-fluoro-2-methoxyphenyl)methyl-methylamino]propanoic acid
CID 62637971
2-[tert-butyl-[(5-fluoro-2-nitrophenyl)methyl]amino]acetic acid
CID 79268382
2-[(4-fluorophenyl)methyl-methylamino]propanoic acid
CID 61413497
2-[(5-fluoro-2-nitrophenyl)methylsulfanyl]butanoic acid
CID 105352718
2-ethyl-2-[(5-fluoro-2-nitrophenyl)methyl]butanoic acid
CID 62739898
N'-[(5-fluoro-2-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 81493923
4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66236601
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
2-[cyclopropyl-(5-fluoro-2-nitrobenzoyl)amino]propanoic acid
CID 122067083
N-[(5-fluoro-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 43443500
1-(5-fluoro-2-nitrophenyl)-N-methylpropan-2-amine
CID 63199917

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride?
The IUPAC name of 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride (CID 119912726) is 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride.
What is the SMILES notation for 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride?
The canonical SMILES for 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride is CC(C(=O)O)N(C)Cc1cc(F)ccc1[N+](=O)[O-].Cl.
What is the InChIKey of 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride?
The InChIKey is BVPMUYDLLLJQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2O4.ClH/c1-7(11(15)16)13(2)6-8-5-9(12)3-4-10(8)14(17)18;/h3-5,7H,6H2,1-2H3,(H,15,16);1H.
What are the key properties of 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride?
2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride has a molecular weight of 292.69 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-2-nitrophenyl)methyl-methylamino]propanoic acid;hydrochloride is sourced from PubChem (CID 119912726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).