5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline

C13H12FIN2O3 — CID 66101615

IUPAC5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cc(F)c(I)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H12FIN2O3/c1-7-3-4-13(20-7)8(2)16-11-5-9(14)10(15)6-12(11)17(18)19/h3-6,8,16H,1-2H3
InChIKeyBHENSEODAAPKSR-UHFFFAOYSA-N
MW390.15 g/mol
LogP4.41
Rot. Bonds4

About 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline

5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (PubChem CID 66101615) has the molecular formula C13H12FIN2O3 and a molecular weight of 390.15 g/mol. Its IUPAC name is 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
PubChem CID66101615
Molecular FormulaC13H12FIN2O3
Molecular Weight390.15 g/mol
Exact Mass389.99
IUPAC Name5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
SMILESCc1ccc(C(C)Nc2cc(F)c(I)cc2[N+](=O)[O-])o1
InChIInChI=1S/C13H12FIN2O3/c1-7-3-4-13(20-7)8(2)16-11-5-9(14)10(15)6-12(11)17(18)19/h3-6,8,16H,1-2H3
InChIKeyBHENSEODAAPKSR-UHFFFAOYSA-N
XLogP4.41
TPSA68.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.15
LogP ≤ 54.41
H-Bond Donors ≤ 51
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

5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
4-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 43718730
2-fluoro-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitroaniline
CID 43719162
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-2-ylethyl)aniline
CID 66102193
5-fluoro-4-iodo-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 66101998
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
5-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-4-nitropyridin-2-amine
CID 83268567
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-difluoro-5-nitroaniline
CID 104652554
2-[1-(5-methylfuran-2-yl)ethylamino]-5-nitrobenzonitrile
CID 43025707
2-N-(5-fluoro-4-iodo-2-nitrophenyl)-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 66099657

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline (CID 66101615) is 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is Cc1ccc(C(C)Nc2cc(F)c(I)cc2[N+](=O)[O-])o1.
What is the InChIKey of 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
The InChIKey is BHENSEODAAPKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12FIN2O3/c1-7-3-4-13(20-7)8(2)16-11-5-9(14)10(15)6-12(11)17(18)19/h3-6,8,16H,1-2H3.
What are the key properties of 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline?
5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline has a molecular weight of 390.15 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 66101615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).