ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate

C13H16FIN2O4 — CID 66100693

IUPACethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16FIN2O4/c1-4-21-13(18)7-16(8(2)3)11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8H,4,7H2,1-3H3
InChIKeyUTZKQEYTVBTOMH-UHFFFAOYSA-N
MW410.18 g/mol
LogP3.12
Rot. Bonds6

About ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate

ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate (PubChem CID 66100693) has the molecular formula C13H16FIN2O4 and a molecular weight of 410.18 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
PubChem CID66100693
Molecular FormulaC13H16FIN2O4
Molecular Weight410.18 g/mol
Exact Mass410.01
IUPAC Nameethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate
SMILESCCOC(=O)CN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H16FIN2O4/c1-4-21-13(18)7-16(8(2)3)11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8H,4,7H2,1-3H3
InChIKeyUTZKQEYTVBTOMH-UHFFFAOYSA-N
XLogP3.12
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.18
LogP ≤ 53.12
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

ethyl 2-[N-(difluoromethyl)-4-fluoro-2-nitroanilino]acetate
CID 75492676
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)propanoic acid
CID 66088676
3-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66088490
5-fluoro-4-iodo-N,N-dimethyl-2-nitroaniline
CID 130557612
methyl 4-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)butanoate
CID 66101088
ethyl 2-(3-nitro-N-propan-2-ylanilino)acetate
CID 62006090
ethyl 2-(N-ethyl-4-fluoro-2-nitroanilino)acetate
CID 62005884
ethyl 2-(N-cyclopropyl-4-fluoro-5-methyl-2-nitroanilino)acetate
CID 103594331
2-[5-fluoro-4-iodo-N-(2-methoxyethyl)-2-nitroanilino]acetic acid
CID 66088489
methyl 3-(5-fluoro-4-iodo-2-nitrophenyl)sulfanyl-2-methylpropanoate
CID 66115797
ethyl 2-(3-cyano-2-nitro-N-propan-2-ylanilino)acetate
CID 104720161
2-(5-fluoro-4-iodo-N-methyl-2-nitroanilino)-2-methylpropanoic acid
CID 66086178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate?
The IUPAC name of ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate (CID 66100693) is ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate.
What is the SMILES notation for ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate?
The canonical SMILES for ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate is CCOC(=O)CN(c1cc(F)c(I)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate?
The InChIKey is UTZKQEYTVBTOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FIN2O4/c1-4-21-13(18)7-16(8(2)3)11-5-9(14)10(15)6-12(11)17(19)20/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate?
ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate has a molecular weight of 410.18 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-4-iodo-2-nitro-N-propan-2-ylanilino)acetate is sourced from PubChem (CID 66100693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).