4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile

C14H9FIN3O2 — CID 66101217

IUPAC4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)c(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9FIN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2
InChIKeyAILXNICNWOGPCE-UHFFFAOYSA-N
MW397.15 g/mol
LogP3.82
Rot. Bonds4

About 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile

4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile (PubChem CID 66101217) has the molecular formula C14H9FIN3O2 and a molecular weight of 397.15 g/mol. Its IUPAC name is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile.

Molecular Properties

Compound Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
PubChem CID66101217
Molecular FormulaC14H9FIN3O2
Molecular Weight397.15 g/mol
Exact Mass396.97
IUPAC Name4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
SMILESN#Cc1ccc(CNc2cc(F)c(I)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H9FIN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2
InChIKeyAILXNICNWOGPCE-UHFFFAOYSA-N
XLogP3.82
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.15
LogP ≤ 53.82
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-[(2-amino-5-fluoro-4-iodoanilino)methyl]benzonitrile
CID 66102073
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 66100254
4-[(2-nitroanilino)methyl]benzonitrile
CID 43718158
3-[(4-aminophenyl)methylamino]-4-nitrobenzonitrile
CID 116650491
4-[(2,3-difluoro-6-nitroanilino)methyl]benzonitrile
CID 62531435
4-[(2,4-dimethyl-5-nitroanilino)methyl]benzonitrile
CID 115575504
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
3-[(4-methoxyphenyl)methylamino]-4-nitrobenzonitrile
CID 104713419
3-nitro-4-(pyridin-4-ylmethylamino)benzonitrile
CID 43395203
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
5-fluoro-4-iodo-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-nitroaniline
CID 66099465

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile?
The IUPAC name of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile (CID 66101217) is 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile.
What is the SMILES notation for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile?
The canonical SMILES for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile is N#Cc1ccc(CNc2cc(F)c(I)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile?
The InChIKey is AILXNICNWOGPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FIN3O2/c15-11-5-13(14(19(20)21)6-12(11)16)18-8-10-3-1-9(7-17)2-4-10/h1-6,18H,8H2.
What are the key properties of 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile?
4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile has a molecular weight of 397.15 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile is sourced from PubChem (CID 66101217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).