5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline

C14H12ClFN2O2 — CID 43438216

IUPAC5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
SMILESCC(Nc1cc(Cl)ccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-2-5-12(6-3-10)18(19)20)17-14-8-11(15)4-7-13(14)16/h2-9,17H,1H3
InChIKeyGMJQSTFAUGIJRU-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.56
Rot. Bonds4

About 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline

5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline (PubChem CID 43438216) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
PubChem CID43438216
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline
SMILESCC(Nc1cc(Cl)ccc1F)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-2-5-12(6-3-10)18(19)20)17-14-8-11(15)4-7-13(14)16/h2-9,17H,1H3
InChIKeyGMJQSTFAUGIJRU-UHFFFAOYSA-N
XLogP4.56
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 54.56
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

5-chloro-N-[1-(4-chlorophenyl)ethyl]-2-fluoroaniline
CID 43381921
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
5-chloro-N-[1-(4-methylsulfanylphenyl)ethyl]-2-nitroaniline
CID 43686042
N-[1-(4-aminophenyl)ethyl]-5-chloro-2-nitroaniline
CID 116650602
5-chloro-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7282605
N-[1-(3,4-difluorophenyl)ethyl]-2,4-dinitroaniline
CID 84929910
3-chloro-4-[1-(4-nitrophenyl)ethylamino]benzonitrile
CID 107807208
5-chloro-N-[1-(4-methoxyphenyl)ethyl]-2-nitroaniline
CID 43686093
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N-[1-(3-bromo-4-fluorophenyl)ethyl]-4-nitroaniline
CID 43785837
2,4-difluoro-N-[1-(4-fluorophenyl)ethyl]-5-nitroaniline
CID 43725174
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline?
The IUPAC name of 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline (CID 43438216) is 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline?
The canonical SMILES for 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline is CC(Nc1cc(Cl)ccc1F)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline?
The InChIKey is GMJQSTFAUGIJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9(10-2-5-12(6-3-10)18(19)20)17-14-8-11(15)4-7-13(14)16/h2-9,17H,1H3.
What are the key properties of 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline?
5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline has a molecular weight of 294.71 g/mol, XLogP of 4.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-N-[1-(4-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 43438216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).