N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline

C14H11Cl2FN2O2 — CID 81306216

IUPACN-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(10-7-9(15)5-6-11(10)16)18-14-12(17)3-2-4-13(14)19(20)21/h2-8,18H,1H3
InChIKeyUUOBCQNFOLUSPE-UHFFFAOYSA-N
MW329.16 g/mol
LogP5.21
Rot. Bonds4

About N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline

N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline (PubChem CID 81306216) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline.

Molecular Properties

Compound NameN-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
PubChem CID81306216
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC NameN-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
SMILESCC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(10-7-9(15)5-6-11(10)16)18-14-12(17)3-2-4-13(14)19(20)21/h2-8,18H,1H3
InChIKeyUUOBCQNFOLUSPE-UHFFFAOYSA-N
XLogP5.21
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.16
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[1-(2,6-difluorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306465
2-[1-(2-fluoro-6-nitroanilino)ethyl]benzene-1,4-diamine;hydrochloride
CID 22662253
2-fluoro-N-[1-(3-fluoro-4-methylphenyl)ethyl]-6-nitroaniline
CID 81306227
N-[1-(3-chlorophenyl)ethyl]-2,3-difluoro-6-nitroaniline
CID 63539785
3-(2-fluoro-6-nitroanilino)-2-methylbutan-2-ol
CID 81310688
2-chloro-N-[1-(2,5-dichlorophenyl)ethyl]-4-nitroaniline
CID 43686191
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 106891498
2-chloro-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-6-nitroaniline
CID 63541187
2-fluoro-6-nitro-N-[1-(1,3-thiazol-5-yl)ethyl]aniline
CID 113486920
N-[1-(4-chlorophenyl)ethyl]-2-methyl-6-nitroaniline
CID 115551399
2-chloro-4-fluoro-N-[1-(2-nitrophenyl)ethyl]aniline
CID 43150386
N-[1-(2,5-dichlorophenyl)ethyl]-2-ethyl-6-methylaniline
CID 63448450

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The IUPAC name of N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline (CID 81306216) is N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline.
What is the SMILES notation for N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The canonical SMILES for N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline is CC(Nc1c(F)cccc1[N+](=O)[O-])c1cc(Cl)ccc1Cl.
What is the InChIKey of N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline?
The InChIKey is UUOBCQNFOLUSPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-8(10-7-9(15)5-6-11(10)16)18-14-12(17)3-2-4-13(14)19(20)21/h2-8,18H,1H3.
What are the key properties of N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline?
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline has a molecular weight of 329.16 g/mol, XLogP of 5.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline is sourced from PubChem (CID 81306216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).