methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate

C12H14FIN2O4 — CID 66101088

IUPACmethyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
SMILESCOC(=O)CCCN(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FIN2O4/c1-15(5-3-4-12(17)20-2)10-6-8(13)9(14)7-11(10)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyAFGFQGZNBZGDED-UHFFFAOYSA-N
MW396.16 g/mol
LogP2.73
Rot. Bonds6

About methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate

methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate (PubChem CID 66101088) has the molecular formula C12H14FIN2O4 and a molecular weight of 396.16 g/mol. Its IUPAC name is methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate.

Molecular Properties

Compound Namemethyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
PubChem CID66101088
Molecular FormulaC12H14FIN2O4
Molecular Weight396.16 g/mol
Exact Mass396.00
IUPAC Namemethyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
SMILESCOC(=O)CCCN(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14FIN2O4/c1-15(5-3-4-12(17)20-2)10-6-8(13)9(14)7-11(10)16(18)19/h6-7H,3-5H2,1-2H3
InChIKeyAFGFQGZNBZGDED-UHFFFAOYSA-N
XLogP2.73
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.16
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
methyl 3-(4-fluoro-N-methyl-2-nitroanilino)propanoate
CID 62006157
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
methyl 3-(4-chloro-N-methyl-2-nitroanilino)propanoate
CID 62005604
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
methyl 4-[(5-fluoro-2-nitrophenyl)methyl-methylamino]butanoate
CID 62011525
5-fluoro-4-iodo-N-methyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79719375
methyl 3-(4-chloro-N-ethyl-5-fluoro-2-nitroanilino)propanoate
CID 66077647
methyl 4-(5-chloro-2-fluoro-N-methylanilino)butanoate
CID 115233388
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
3-(4-bromo-5-fluoro-N-methyl-2-nitroanilino)propan-1-ol
CID 114230712

Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate?
The IUPAC name of methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate (CID 66101088) is methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate.
What is the SMILES notation for methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate?
The canonical SMILES for methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate is COC(=O)CCCN(C)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate?
The InChIKey is AFGFQGZNBZGDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O4/c1-15(5-3-4-12(17)20-2)10-6-8(13)9(14)7-11(10)16(18)19/h6-7H,3-5H2,1-2H3.
What are the key properties of methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate?
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate has a molecular weight of 396.16 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate is sourced from PubChem (CID 66101088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).