1-(chloromethyl)-2,4-difluoro-3-nitrobenzene

C7H4ClF2NO2 — CID 67924530

IUPAC1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(F)ccc(CCl)c1F
InChIInChI=1S/C7H4ClF2NO2/c8-3-4-1-2-5(9)7(6(4)10)11(12)13/h1-2H,3H2
InChIKeyGOKFUVWRHMMRFK-UHFFFAOYSA-N
MW207.56 g/mol
LogP2.61
Rot. Bonds2

About 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene

1-(chloromethyl)-2,4-difluoro-3-nitrobenzene (PubChem CID 67924530) has the molecular formula C7H4ClF2NO2 and a molecular weight of 207.56 g/mol. Its IUPAC name is 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
PubChem CID67924530
Molecular FormulaC7H4ClF2NO2
Molecular Weight207.56 g/mol
Exact Mass206.99
IUPAC Name1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
SMILESO=[N+]([O-])c1c(F)ccc(CCl)c1F
InChIInChI=1S/C7H4ClF2NO2/c8-3-4-1-2-5(9)7(6(4)10)11(12)13/h1-2H,3H2
InChIKeyGOKFUVWRHMMRFK-UHFFFAOYSA-N
XLogP2.61
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.56
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
(2,4-difluoro-3-nitrophenyl)methanol
CID 118991228
2-(2,4-difluoro-3-nitrophenyl)acetaldehyde
CID 129164971
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
3,6-difluoro-2-nitrobenzenesulfonamide
CID 171030354
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1,2-bis(chloromethyl)-3,4-dinitrobenzene
CID 18692905
(3-fluoro-4-methyl-2-nitrophenyl)methanamine
CID 130968438
3,6-difluoro-2-nitrobenzenesulfonyl chloride
CID 131500772
2,4-difluoro-3-nitrobenzoic acid
CID 69257842
3-chloro-6-fluoro-2-nitroaniline
CID 123133688
2-bromo-1,4-difluoro-3-nitrobenzene
CID 118807842

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene (CID 67924530) is 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene is O=[N+]([O-])c1c(F)ccc(CCl)c1F.
What is the InChIKey of 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene?
The InChIKey is GOKFUVWRHMMRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4ClF2NO2/c8-3-4-1-2-5(9)7(6(4)10)11(12)13/h1-2H,3H2.
What are the key properties of 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene?
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene has a molecular weight of 207.56 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,4-difluoro-3-nitrobenzene is sourced from PubChem (CID 67924530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).