4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

C15H14FIN2O2 — CID 79758381

IUPAC4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(F)cc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FIN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-14-6-5-12(16)8-13(14)17/h3-8,10,18H,1-2H3
InChIKeyJMQHNHRTBXKEOF-UHFFFAOYSA-N
MW400.19 g/mol
LogP4.82
Rot. Bonds4

About 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline

4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (PubChem CID 79758381) has the molecular formula C15H14FIN2O2 and a molecular weight of 400.19 g/mol. Its IUPAC name is 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
PubChem CID79758381
Molecular FormulaC15H14FIN2O2
Molecular Weight400.19 g/mol
Exact Mass400.01
IUPAC Name4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
SMILESCc1ccc(C(C)Nc2ccc(F)cc2I)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14FIN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-14-6-5-12(16)8-13(14)17/h3-8,10,18H,1-2H3
InChIKeyJMQHNHRTBXKEOF-UHFFFAOYSA-N
XLogP4.82
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.19
LogP ≤ 54.82
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

2,4-difluoro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43097830
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
2-bromo-4-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094181
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
2,6-dichloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 65469894
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
N-methoxy-1-(4-methyl-3-nitrophenyl)ethanamine
CID 82706496
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline (CID 79758381) is 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is Cc1ccc(C(C)Nc2ccc(F)cc2I)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
The InChIKey is JMQHNHRTBXKEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FIN2O2/c1-9-3-4-11(7-15(9)19(20)21)10(2)18-14-6-5-12(16)8-13(14)17/h3-8,10,18H,1-2H3.
What are the key properties of 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline?
4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline has a molecular weight of 400.19 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-iodo-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 79758381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).