N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline

C14H11F2N3O4 — CID 84929910

IUPACN-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O4/c1-8(9-2-4-11(15)12(16)6-9)17-13-5-3-10(18(20)21)7-14(13)19(22)23/h2-8,17H,1H3
InChIKeyIJTDVRXFRTVLCL-UHFFFAOYSA-N
MW323.26 g/mol
LogP3.95
Rot. Bonds5

About N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline

N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline (PubChem CID 84929910) has the molecular formula C14H11F2N3O4 and a molecular weight of 323.26 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
PubChem CID84929910
Molecular FormulaC14H11F2N3O4
Molecular Weight323.26 g/mol
Exact Mass323.07
IUPAC NameN-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)c(F)c1
InChIInChI=1S/C14H11F2N3O4/c1-8(9-2-4-11(15)12(16)6-9)17-13-5-3-10(18(20)21)7-14(13)19(22)23/h2-8,17H,1H3
InChIKeyIJTDVRXFRTVLCL-UHFFFAOYSA-N
XLogP3.95
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.26
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(3,4-difluorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 9107653
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[1-(3-bromo-4-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43785875
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43438216
4-[1-(3-fluoro-4-methylphenyl)ethylamino]-N-methyl-3-nitrobenzenesulfonamide
CID 133350404
4-[1-(3-fluoro-4-methoxyphenyl)ethylamino]-3-nitrobenzonitrile
CID 18200046
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670
4-fluoro-5-methyl-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 103591618
N-(3,3-dimethylbutan-2-yl)-2,4-dinitroaniline
CID 115685841
2-N-(2,4-dinitrophenyl)propane-1,2-diamine
CID 63733385
N-[1-(4-chlorophenyl)ethyl]-4-methylsulfonyl-2-nitroaniline
CID 51160194

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline?
The IUPAC name of N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline (CID 84929910) is N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline?
The canonical SMILES for N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline is CC(Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline?
The InChIKey is IJTDVRXFRTVLCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N3O4/c1-8(9-2-4-11(15)12(16)6-9)17-13-5-3-10(18(20)21)7-14(13)19(22)23/h2-8,17H,1H3.
What are the key properties of N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline?
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline has a molecular weight of 323.26 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline is sourced from PubChem (CID 84929910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).