1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene

C8H7ClFNO2 — CID 130999829

IUPAC1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
SMILESCc1ccc(CCl)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H7ClFNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3
InChIKeyBJTJCPPZQBLSKT-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.78
Rot. Bonds2

About 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene

1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene (PubChem CID 130999829) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
PubChem CID130999829
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
SMILESCc1ccc(CCl)c([N+](=O)[O-])c1F
InChIInChI=1S/C8H7ClFNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3
InChIKeyBJTJCPPZQBLSKT-UHFFFAOYSA-N
XLogP2.78
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.60
LogP ≤ 52.78
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'}

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Related Compounds

(3-fluoro-4-methyl-2-nitrophenyl)methanamine
CID 130968438
1-(chloromethyl)-2,4-dimethyl-3-nitrobenzene
CID 13265345
1-(chloromethyl)-2,4-difluoro-3-nitrobenzene
CID 67924530
methyl 2-(3-fluoro-4-methyl-2-nitrophenyl)acetate
CID 171030409
3-(chloromethyl)-6-fluoro-2-nitroaniline
CID 130848231
1-(chloromethyl)-3-fluoro-2,4-dimethylbenzene
CID 67280015
1,4-dimethyl-2,3-dinitrobenzene
CID 3916406
1-(chloromethyl)-2-fluoro-3,4-dimethylbenzene
CID 130837762
3-(chloromethyl)-1-methyl-2-nitro-4-(trifluoromethyl)benzene
CID 131370733
2-chloro-1-fluoro-4-methyl-3-nitrobenzene
CID 130807356
1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene (CID 130999829) is 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene is Cc1ccc(CCl)c([N+](=O)[O-])c1F.
What is the InChIKey of 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene?
The InChIKey is BJTJCPPZQBLSKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-5-2-3-6(4-9)8(7(5)10)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene?
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene has a molecular weight of 203.60 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene is sourced from PubChem (CID 130999829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).