2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene

C8H5F4NO3 — CID 134620278

IUPAC2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(OC(F)(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F4NO3/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3
InChIKeyHDQHZQOAWGSZKT-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.94
Rot. Bonds2

About 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene

2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene (PubChem CID 134620278) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
PubChem CID134620278
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene
SMILESCc1c(OC(F)(F)F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C8H5F4NO3/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3
InChIKeyHDQHZQOAWGSZKT-UHFFFAOYSA-N
XLogP2.94
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 134621077
1,3-dimethyl-2-nitro-4-(trifluoromethoxy)benzene
CID 118819026
1-fluoro-4-methyl-5-nitro-2-(trifluoromethoxy)benzene
CID 134628194
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
4-nitro-3-(trifluoromethoxy)benzenethiol
CID 171028794
2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
2,6-difluoro-3-nitro-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 2781758
2-chloro-5-methyl-1-nitro-3-(trifluoromethoxy)benzene
CID 118799998
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
3-fluoro-N,N,2-trimethyl-4-nitroaniline
CID 130865181
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene?
The IUPAC name of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene (CID 134620278) is 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene?
The canonical SMILES for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene is Cc1c(OC(F)(F)F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene?
The InChIKey is HDQHZQOAWGSZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c1-4-6(16-8(10,11)12)3-2-5(7(4)9)13(14)15/h2-3H,1H3.
What are the key properties of 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene?
2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-1-nitro-4-(trifluoromethoxy)benzene is sourced from PubChem (CID 134620278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).