N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline

C13H8BrF2IN2O2 — CID 66100038

IUPACN-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(F)ccc1Br
InChIInChI=1S/C13H8BrF2IN2O2/c14-9-2-1-8(15)3-7(9)6-18-12-4-10(16)11(17)5-13(12)19(20)21/h1-5,18H,6H2
InChIKeyQKQNERWTNQIXSO-UHFFFAOYSA-N
MW469.02 g/mol
LogP4.85
Rot. Bonds4

About N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline

N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline (PubChem CID 66100038) has the molecular formula C13H8BrF2IN2O2 and a molecular weight of 469.02 g/mol. Its IUPAC name is N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
PubChem CID66100038
Molecular FormulaC13H8BrF2IN2O2
Molecular Weight469.02 g/mol
Exact Mass467.88
IUPAC NameN-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(F)ccc1Br
InChIInChI=1S/C13H8BrF2IN2O2/c14-9-2-1-8(15)3-7(9)6-18-12-4-10(16)11(17)5-13(12)19(20)21/h1-5,18H,6H2
InChIKeyQKQNERWTNQIXSO-UHFFFAOYSA-N
XLogP4.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.02
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-2-nitroaniline
CID 62376249
4-bromo-N-[(2-bromophenyl)methyl]-5-fluoro-2-nitroaniline
CID 66111644
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101636
5-bromo-4-fluoro-N-[(4-fluorophenyl)methyl]-2-nitroaniline
CID 116736904
N-[(5-fluoro-2-nitrophenyl)methyl]-2-iodoaniline
CID 43443611
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
1-N-[(2-bromo-5-fluorophenyl)methyl]-4-nitrobenzene-1,3-diamine
CID 106749067
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1H-pyrazol-5-amine
CID 79529878
N-[(4-fluoro-2-methylphenyl)methyl]-4,5-dimethyl-2-nitroaniline
CID 63477435

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The IUPAC name of N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline (CID 66100038) is N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The canonical SMILES for N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline is O=[N+]([O-])c1cc(I)c(F)cc1NCc1cc(F)ccc1Br.
What is the InChIKey of N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
The InChIKey is QKQNERWTNQIXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2IN2O2/c14-9-2-1-8(15)3-7(9)6-18-12-4-10(16)11(17)5-13(12)19(20)21/h1-5,18H,6H2.
What are the key properties of N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline?
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline has a molecular weight of 469.02 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline is sourced from PubChem (CID 66100038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).