5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline

C12H14FIN2O3 — CID 66100039

IUPAC5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCC1CCCOC1
InChIInChI=1S/C12H14FIN2O3/c13-9-4-11(12(16(17)18)5-10(9)14)15-6-8-2-1-3-19-7-8/h4-5,8,15H,1-3,6-7H2
InChIKeyDQGMILFGRIDWEX-UHFFFAOYSA-N
MW380.16 g/mol
LogP3.18
Rot. Bonds4

About 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline

5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline (PubChem CID 66100039) has the molecular formula C12H14FIN2O3 and a molecular weight of 380.16 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
PubChem CID66100039
Molecular FormulaC12H14FIN2O3
Molecular Weight380.16 g/mol
Exact Mass380.00
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCC1CCCOC1
InChIInChI=1S/C12H14FIN2O3/c13-9-4-11(12(16(17)18)5-10(9)14)15-6-8-2-1-3-19-7-8/h4-5,8,15H,1-3,6-7H2
InChIKeyDQGMILFGRIDWEX-UHFFFAOYSA-N
XLogP3.18
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.16
LogP ≤ 53.18
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

4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 47292873
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]cyclohexan-1-ol
CID 106130136
2,4-dinitro-N-(oxan-3-ylmethyl)aniline
CID 47292421
2-fluoro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 54906134
3-fluoro-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020278
4-nitro-3-(oxan-3-ylmethylamino)benzamide
CID 82995576
4-ethoxy-2-nitro-N-(oxan-3-ylmethyl)aniline
CID 63740388
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
2-chloro-4-nitro-N-(oxan-3-ylmethyl)aniline
CID 61020966
4-methyl-3-nitro-N-(oxan-3-ylmethyl)aniline
CID 62910554
N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
5-nitro-2-(oxan-3-ylmethylamino)benzonitrile
CID 47292423

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline (CID 66100039) is 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline is O=[N+]([O-])c1cc(I)c(F)cc1NCC1CCCOC1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
The InChIKey is DQGMILFGRIDWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FIN2O3/c13-9-4-11(12(16(17)18)5-10(9)14)15-6-8-2-1-3-19-7-8/h4-5,8,15H,1-3,6-7H2.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(oxan-3-ylmethyl)aniline has a molecular weight of 380.16 g/mol, XLogP of 3.18, 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-2-nitro-N-(oxan-3-ylmethyl)aniline is sourced from PubChem (CID 66100039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).