1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene

C8H7ClFNO2 — CID 67175932

IUPAC1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(CCl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClFNO2/c1-5-2-6(4-9)7(10)3-8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyMVKBUKSTRIVMEE-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.78
Rot. Bonds2

About 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene

1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene (PubChem CID 67175932) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
PubChem CID67175932
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene
SMILESCc1cc(CCl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H7ClFNO2/c1-5-2-6(4-9)7(10)3-8(5)11(12)13/h2-3H,4H2,1H3
InChIKeyMVKBUKSTRIVMEE-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

1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
CID 131145740
(2-fluoro-4-methyl-5-nitrophenyl)methanamine
CID 131056315
1-[5-bromo-2-(chloromethyl)phenoxy]-2-fluoro-5-methyl-4-nitrobenzene
CID 114417123
2-(2-fluoro-4-methyl-5-nitrophenyl)acetonitrile
CID 130968367
4-chloro-6-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpyrimidine
CID 114416597
1-(4-chlorobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170499767
1-ethyl-2,4-dimethyl-5-nitrobenzene
CID 20695705
2-fluoro-5-methyl-4-nitrobenzamide
CID 130894297
1-(2,5-dimethyl-4-nitrophenyl)-N-methoxymethanamine
CID 129053737
2-chloro-3-fluoro-6-methyl-7-nitronaphthalene
CID 21366735
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene (CID 67175932) is 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene is Cc1cc(CCl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene?
The InChIKey is MVKBUKSTRIVMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-5-2-6(4-9)7(10)3-8(5)11(12)13/h2-3H,4H2,1H3.
What are the key properties of 1-(chloromethyl)-2-fluoro-5-methyl-4-nitrobenzene?
1-(chloromethyl)-2-fluoro-5-methyl-4-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)-2-fluoro-5-methyl-4-nitrobenzene is sourced from PubChem (CID 67175932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).