2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene

C8H5F4NO3 — CID 170837030

IUPAC2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1CF
InChIInChI=1S/C8H5F4NO3/c9-4-5-6(13(14)15)2-1-3-7(5)16-8(10,11)12/h1-3H,4H2
InChIKeyKSPFHPJDNWVCQH-UHFFFAOYSA-N
MW239.12 g/mol
LogP2.96
Rot. Bonds3

About 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene

2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene (PubChem CID 170837030) has the molecular formula C8H5F4NO3 and a molecular weight of 239.12 g/mol. Its IUPAC name is 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
PubChem CID170837030
Molecular FormulaC8H5F4NO3
Molecular Weight239.12 g/mol
Exact Mass239.02
IUPAC Name2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cccc(OC(F)(F)F)c1CF
InChIInChI=1S/C8H5F4NO3/c9-4-5-6(13(14)15)2-1-3-7(5)16-8(10,11)12/h1-3H,4H2
InChIKeyKSPFHPJDNWVCQH-UHFFFAOYSA-N
XLogP2.96
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.12
LogP ≤ 52.96
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
2-[[2-nitro-6-(trifluoromethoxy)phenyl]methoxy]pyridine
CID 144783794
[2-nitro-6-(trifluoromethoxy)phenyl]boronic acid
CID 171028781
1-chloro-2-(nitromethyl)-3-(trifluoromethoxy)benzene
CID 54360006
1-iodo-2-nitro-3-(trifluoromethoxy)benzene
CID 118807896
4-(fluoromethyl)-2-iodo-5-nitro-3-(trifluoromethoxy)pyridine
CID 118801353
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-fluoro-3-(fluoromethyl)-4-nitro-5-(trifluoromethoxy)pyridine
CID 134664818
3-(fluoromethyl)-6-iodo-2-nitro-4-(trifluoromethoxy)pyridine
CID 134678900
1,2-dinitro-3-(1,1,2,2-tetrafluoroethoxy)benzene
CID 19836380
4-[2-chloro-6-(trifluoromethoxy)phenyl]-2-nitroaniline
CID 138490320
4-(fluoromethyl)-3-methyl-2-nitro-5-(trifluoromethoxy)pyridine
CID 118845540

Frequently Asked Questions

What is the IUPAC name of 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene?
The IUPAC name of 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene (CID 170837030) is 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene.
What is the SMILES notation for 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene?
The canonical SMILES for 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene is O=[N+]([O-])c1cccc(OC(F)(F)F)c1CF.
What is the InChIKey of 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene?
The InChIKey is KSPFHPJDNWVCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F4NO3/c9-4-5-6(13(14)15)2-1-3-7(5)16-8(10,11)12/h1-3H,4H2.
What are the key properties of 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene?
2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene has a molecular weight of 239.12 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(fluoromethyl)-1-nitro-3-(trifluoromethoxy)benzene is sourced from PubChem (CID 170837030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).