N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline

C14H12FIN2O2 — CID 106493194

IUPACN-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccc(F)cc1
InChIInChI=1S/C14H12FIN2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-14(18(19)20)13(16)8-12/h2-9,17H,1H3
InChIKeyGLVHYZIXUKMTRZ-UHFFFAOYSA-N
MW386.16 g/mol
LogP4.51
Rot. Bonds4

About N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline

N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline (PubChem CID 106493194) has the molecular formula C14H12FIN2O2 and a molecular weight of 386.16 g/mol. Its IUPAC name is N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
PubChem CID106493194
Molecular FormulaC14H12FIN2O2
Molecular Weight386.16 g/mol
Exact Mass385.99
IUPAC NameN-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccc(F)cc1
InChIInChI=1S/C14H12FIN2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-14(18(19)20)13(16)8-12/h2-9,17H,1H3
InChIKeyGLVHYZIXUKMTRZ-UHFFFAOYSA-N
XLogP4.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.16
LogP ≤ 54.51
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

3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
N-[1-(4-fluorophenyl)ethyl]-4-methyl-3-nitroaniline
CID 43425323
3-iodo-4-nitro-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 106214049
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
3-chloro-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
4-(difluoromethyl)-2-iodo-1-nitrobenzene
CID 118823927
N-[1-(4-fluorophenyl)ethyl]-4-iodoaniline
CID 43088233
3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80802455

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline?
The IUPAC name of N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline (CID 106493194) is N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline.
What is the SMILES notation for N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline?
The canonical SMILES for N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(I)c1)c1ccc(F)cc1.
What is the InChIKey of N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline?
The InChIKey is GLVHYZIXUKMTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2O2/c1-9(10-2-4-11(15)5-3-10)17-12-6-7-14(18(19)20)13(16)8-12/h2-9,17H,1H3.
What are the key properties of N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline?
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline has a molecular weight of 386.16 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline is sourced from PubChem (CID 106493194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).