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

C8H7ClFNO2 — CID 131145740

IUPAC1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(F)cc1CCl
InChIInChI=1S/C8H7ClFNO2/c1-5-2-8(11(12)13)7(10)3-6(5)4-9/h2-3H,4H2,1H3
InChIKeyQXZNNTNOYCEIFT-UHFFFAOYSA-N
MW203.60 g/mol
LogP2.78
Rot. Bonds2

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

1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene (PubChem CID 131145740) has the molecular formula C8H7ClFNO2 and a molecular weight of 203.60 g/mol. Its IUPAC name is 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
PubChem CID131145740
Molecular FormulaC8H7ClFNO2
Molecular Weight203.60 g/mol
Exact Mass203.01
IUPAC Name1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene
SMILESCc1cc([N+](=O)[O-])c(F)cc1CCl
InChIInChI=1S/C8H7ClFNO2/c1-5-2-8(11(12)13)7(10)3-6(5)4-9/h2-3H,4H2,1H3
InChIKeyQXZNNTNOYCEIFT-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)-2-fluoro-5-methyl-4-nitrobenzene
CID 67175932
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-chloro-4-(chloromethyl)-2-fluoro-5-methylbenzene
CID 131117181
(2,4-difluoro-5-nitrophenyl)methanol
CID 43753541
1-fluoro-4-(4-fluoro-2-methyl-5-nitrophenoxy)-5-methyl-2-nitrobenzene
CID 142787352
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-en-1-ol
CID 169453874
2-(4-fluoro-2-methyl-5-nitrophenyl)acetic acid;2-(4-fluoro-2-methylphenyl)acetic acid
CID 158047916
3-(5-fluoro-2-methyl-4-nitrophenyl)prop-2-enal
CID 169459616
1-(chloromethyl)-3-fluoro-4-methyl-2-nitrobenzene
CID 130999829
1-[4-(chloromethyl)-3-methylphenoxy]-2,5-dimethyl-4-nitrobenzene
CID 63568400
5-(chloromethyl)-2-(2,5-difluoro-4-nitrophenoxy)-3-methylpyridine
CID 80631960
5-(chloromethyl)-2-(difluoromethyl)-6-fluoro-3-nitropyridine
CID 130081475

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene?
The IUPAC name of 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene (CID 131145740) is 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene is Cc1cc([N+](=O)[O-])c(F)cc1CCl.
What is the InChIKey of 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene?
The InChIKey is QXZNNTNOYCEIFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClFNO2/c1-5-2-8(11(12)13)7(10)3-6(5)4-9/h2-3H,4H2,1H3.
What are the key properties of 1-(chloromethyl)-5-fluoro-2-methyl-4-nitrobenzene?
1-(chloromethyl)-5-fluoro-2-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)-5-fluoro-2-methyl-4-nitrobenzene is sourced from PubChem (CID 131145740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).