3-chloro-6-fluoro-2-nitroaniline

C6H4ClFN2O2 — CID 123133688

IUPAC3-chloro-6-fluoro-2-nitroaniline
SMILESNc1c(F)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H4ClFN2O2/c7-3-1-2-4(8)5(9)6(3)10(11)12/h1-2H,9H2
InChIKeyXEFFGBJVAMHUAD-UHFFFAOYSA-N
MW190.56 g/mol
LogP1.97
Rot. Bonds1

About 3-chloro-6-fluoro-2-nitroaniline

3-chloro-6-fluoro-2-nitroaniline (PubChem CID 123133688) has the molecular formula C6H4ClFN2O2 and a molecular weight of 190.56 g/mol. Its IUPAC name is 3-chloro-6-fluoro-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-6-fluoro-2-nitroaniline
PubChem CID123133688
Molecular FormulaC6H4ClFN2O2
Molecular Weight190.56 g/mol
Exact Mass189.99
IUPAC Name3-chloro-6-fluoro-2-nitroaniline
SMILESNc1c(F)ccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C6H4ClFN2O2/c7-3-1-2-4(8)5(9)6(3)10(11)12/h1-2H,9H2
InChIKeyXEFFGBJVAMHUAD-UHFFFAOYSA-N
XLogP1.97
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.56
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,6-dichloro-2-nitroaniline
CID 3576459
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
4,6-dichloro-2-nitrobenzene-1,3-diamine
CID 131861506
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
1-(3-amino-4-chloro-2-nitrophenyl)ethanone
CID 13355782
1-(3-chloro-2-nitrophenyl)-2,3-difluorobenzene
CID 67429755
2,4-dichloro-1,5-difluoro-3-nitrobenzene
CID 10911296
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-2-nitroaniline?
The IUPAC name of 3-chloro-6-fluoro-2-nitroaniline (CID 123133688) is 3-chloro-6-fluoro-2-nitroaniline.
What is the SMILES notation for 3-chloro-6-fluoro-2-nitroaniline?
The canonical SMILES for 3-chloro-6-fluoro-2-nitroaniline is Nc1c(F)ccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-chloro-6-fluoro-2-nitroaniline?
The InChIKey is XEFFGBJVAMHUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4ClFN2O2/c7-3-1-2-4(8)5(9)6(3)10(11)12/h1-2H,9H2.
What are the key properties of 3-chloro-6-fluoro-2-nitroaniline?
3-chloro-6-fluoro-2-nitroaniline has a molecular weight of 190.56 g/mol, XLogP of 1.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-2-nitroaniline is sourced from PubChem (CID 123133688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).