2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline

C14H11Cl2FN2O2 — CID 106891498

IUPAC2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(10-4-2-3-5-13(10)17)18-14-11(15)6-9(19(20)21)7-12(14)16/h2-8,18H,1H3
InChIKeyBEUXWUWEKLQCLR-UHFFFAOYSA-N
MW329.16 g/mol
LogP5.21
Rot. Bonds4

About 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline

2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline (PubChem CID 106891498) has the molecular formula C14H11Cl2FN2O2 and a molecular weight of 329.16 g/mol. Its IUPAC name is 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
PubChem CID106891498
Molecular FormulaC14H11Cl2FN2O2
Molecular Weight329.16 g/mol
Exact Mass328.02
IUPAC Name2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1F
InChIInChI=1S/C14H11Cl2FN2O2/c1-8(10-4-2-3-5-13(10)17)18-14-11(15)6-9(19(20)21)7-12(14)16/h2-8,18H,1H3
InChIKeyBEUXWUWEKLQCLR-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

2,6-difluoro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline
CID 103828365
N-[1-(2-fluorophenyl)ethyl]-3-methyl-5-nitroaniline
CID 115981308
2,6-dichloro-4-nitro-N-propan-2-ylaniline
CID 13358260
2,6-dichloro-4-nitro-N-(1-pyridin-4-ylethyl)aniline
CID 106891428
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-4-nitroaniline
CID 43720078
N-[1-(2-fluorophenyl)ethyl]-2-methoxy-5-nitroaniline
CID 43717791
N-[1-(2,5-dichlorophenyl)ethyl]-2-fluoro-6-nitroaniline
CID 81306216
N-[1-(2-fluorophenyl)ethyl]-3-methyl-4-nitroaniline
CID 60970463
2,4,5-trichloro-N-[1-(2-fluorophenyl)ethyl]aniline
CID 43108233
N-[1-(2-fluorophenyl)ethyl]-6-nitropyridin-3-amine
CID 60631383
2-chloro-N-[1-(2,5-difluorophenyl)ethyl]-5-nitroaniline
CID 43718912
3-chloro-5-nitro-2-(1-thiophen-2-ylethylamino)benzoic acid
CID 107190097

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline?
The IUPAC name of 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline (CID 106891498) is 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline?
The canonical SMILES for 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline is CC(Nc1c(Cl)cc([N+](=O)[O-])cc1Cl)c1ccccc1F.
What is the InChIKey of 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline?
The InChIKey is BEUXWUWEKLQCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2FN2O2/c1-8(10-4-2-3-5-13(10)17)18-14-11(15)6-9(19(20)21)7-12(14)16/h2-8,18H,1H3.
What are the key properties of 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline?
2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-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 2,6-dichloro-N-[1-(2-fluorophenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 106891498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).