2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid

C11H12FIN2O4 — CID 66087131

IUPAC2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-2-6(11(16)17)5-14-9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6,14H,2,5H2,1H3,(H,16,17)
InChIKeyJLVUBYPUHJEWDT-UHFFFAOYSA-N
MW382.13 g/mol
LogP2.86
Rot. Bonds6

About 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid

2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid (PubChem CID 66087131) has the molecular formula C11H12FIN2O4 and a molecular weight of 382.13 g/mol. Its IUPAC name is 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid.

Molecular Properties

Compound Name2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
PubChem CID66087131
Molecular FormulaC11H12FIN2O4
Molecular Weight382.13 g/mol
Exact Mass381.98
IUPAC Name2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
SMILESCCC(CNc1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C11H12FIN2O4/c1-2-6(11(16)17)5-14-9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6,14H,2,5H2,1H3,(H,16,17)
InChIKeyJLVUBYPUHJEWDT-UHFFFAOYSA-N
XLogP2.86
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.13
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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

1-(5-fluoro-4-iodo-2-nitroanilino)pentan-2-ol
CID 113495879
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-ethyl-2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butan-1-ol
CID 106254727
2-[(2-nitroanilino)methyl]butanoic acid
CID 65226735
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2-[(5-cyano-2-nitroanilino)methyl]butanoic acid
CID 104712956
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013

Frequently Asked Questions

What is the IUPAC name of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid?
The IUPAC name of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid (CID 66087131) is 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid.
What is the SMILES notation for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid?
The canonical SMILES for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid is CCC(CNc1cc(F)c(I)cc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid?
The InChIKey is JLVUBYPUHJEWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O4/c1-2-6(11(16)17)5-14-9-3-7(12)8(13)4-10(9)15(18)19/h3-4,6,14H,2,5H2,1H3,(H,16,17).
What are the key properties of 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid?
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid has a molecular weight of 382.13 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid is sourced from PubChem (CID 66087131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).