3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline

C14H12ClFN2O2 — CID 104835832

IUPAC3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-4-2-5-11(16)8-10)17-13-7-3-6-12(15)14(13)18(19)20/h2-9,17H,1H3
InChIKeyKASFLYSSMJJEHJ-UHFFFAOYSA-N
MW294.71 g/mol
LogP4.56
Rot. Bonds4

About 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline

3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline (PubChem CID 104835832) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
PubChem CID104835832
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline
SMILESCC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(F)c1
InChIInChI=1S/C14H12ClFN2O2/c1-9(10-4-2-5-11(16)8-10)17-13-7-3-6-12(15)14(13)18(19)20/h2-9,17H,1H3
InChIKeyKASFLYSSMJJEHJ-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

3-chloro-N-[1-(3-chlorophenyl)ethyl]-2-nitroaniline
CID 104835777
5-chloro-N-[1-(3-fluorophenyl)ethyl]-2-methyl-4-nitroaniline
CID 115555809
N-[1-(3-chlorophenyl)ethyl]-3-hydrazinyl-2-nitroaniline
CID 80901418
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
3-chloro-2-nitro-N-pentan-3-ylaniline
CID 104835652
N-[1-(3-fluorophenyl)ethyl]-2-nitro-4-pyrrolidin-1-ylsulfonylaniline
CID 4800818
2-chloro-N-[1-(3-fluorophenyl)ethyl]pyridin-3-amine
CID 43690097
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
4-bromo-N-[1-(3-fluorophenyl)ethyl]-3-nitroaniline
CID 79767151
5-fluoro-2-methyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081672
3,4-dichloro-N-[1-(3-fluorophenyl)ethyl]aniline
CID 43096359
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline?
The IUPAC name of 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline (CID 104835832) is 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline is CC(Nc1cccc(Cl)c1[N+](=O)[O-])c1cccc(F)c1.
What is the InChIKey of 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline?
The InChIKey is KASFLYSSMJJEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c1-9(10-4-2-5-11(16)8-10)17-13-7-3-6-12(15)14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline?
3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline 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 3-chloro-N-[1-(3-fluorophenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 104835832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).