3-(chloromethyl)-6-fluoro-2-nitroaniline

C7H6ClFN2O2 — CID 130848231

IUPAC3-(chloromethyl)-6-fluoro-2-nitroaniline
SMILESNc1c(F)ccc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClFN2O2/c8-3-4-1-2-5(9)6(10)7(4)11(12)13/h1-2H,3,10H2
InChIKeyJBBFSLQUPNCSMJ-UHFFFAOYSA-N
MW204.59 g/mol
LogP2.05
Rot. Bonds2

About 3-(chloromethyl)-6-fluoro-2-nitroaniline

3-(chloromethyl)-6-fluoro-2-nitroaniline (PubChem CID 130848231) has the molecular formula C7H6ClFN2O2 and a molecular weight of 204.59 g/mol. Its IUPAC name is 3-(chloromethyl)-6-fluoro-2-nitroaniline.

Molecular Properties

Compound Name3-(chloromethyl)-6-fluoro-2-nitroaniline
PubChem CID130848231
Molecular FormulaC7H6ClFN2O2
Molecular Weight204.59 g/mol
Exact Mass204.01
IUPAC Name3-(chloromethyl)-6-fluoro-2-nitroaniline
SMILESNc1c(F)ccc(CCl)c1[N+](=O)[O-]
InChIInChI=1S/C7H6ClFN2O2/c8-3-4-1-2-5(9)6(10)7(4)11(12)13/h1-2H,3,10H2
InChIKeyJBBFSLQUPNCSMJ-UHFFFAOYSA-N
XLogP2.05
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.59
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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

1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
3-amino-4-fluoro-2-nitrobenzoic acid
CID 122687122
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
2-(2,4-difluoro-3-nitrophenyl)acetaldehyde
CID 129164971
1,2-bis(chloromethyl)-3,4-dinitrobenzene
CID 18692905
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
3,6-difluoro-2-nitrobenzenesulfonamide
CID 171030354
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
2-bromo-4-fluoro-3-nitroaniline
CID 119019567
2-(3-amino-4-ethyl-2-nitrophenyl)ethanol
CID 142998894

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-6-fluoro-2-nitroaniline?
The IUPAC name of 3-(chloromethyl)-6-fluoro-2-nitroaniline (CID 130848231) is 3-(chloromethyl)-6-fluoro-2-nitroaniline.
What is the SMILES notation for 3-(chloromethyl)-6-fluoro-2-nitroaniline?
The canonical SMILES for 3-(chloromethyl)-6-fluoro-2-nitroaniline is Nc1c(F)ccc(CCl)c1[N+](=O)[O-].
What is the InChIKey of 3-(chloromethyl)-6-fluoro-2-nitroaniline?
The InChIKey is JBBFSLQUPNCSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6ClFN2O2/c8-3-4-1-2-5(9)6(10)7(4)11(12)13/h1-2H,3,10H2.
What are the key properties of 3-(chloromethyl)-6-fluoro-2-nitroaniline?
3-(chloromethyl)-6-fluoro-2-nitroaniline has a molecular weight of 204.59 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-6-fluoro-2-nitroaniline is sourced from PubChem (CID 130848231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).