1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene

C14H6F8N2O6 — CID 161340579

IUPAC1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(F)ccc1OC(F)(F)F.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/2C7H3F4NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14;8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h2*1-3H
InChIKeyVMPMUZQYBNGPPN-UHFFFAOYSA-N
MW450.19 g/mol
LogP5.26
Rot. Bonds4

About 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene

1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene (PubChem CID 161340579) has the molecular formula C14H6F8N2O6 and a molecular weight of 450.19 g/mol. Its IUPAC name is 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
PubChem CID161340579
Molecular FormulaC14H6F8N2O6
Molecular Weight450.19 g/mol
Exact Mass450.01
IUPAC Name1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
SMILESO=[N+]([O-])c1cc(F)ccc1OC(F)(F)F.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1F
InChIInChI=1S/2C7H3F4NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14;8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h2*1-3H
InChIKeyVMPMUZQYBNGPPN-UHFFFAOYSA-N
XLogP5.26
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.19
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
(R)-(4-fluoro-3-nitrophenyl)-[4-(trifluoromethoxy)phenyl]methanamine;hydrochloride
CID 171248706
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
4-iodo-2-nitro-1-[4-(trifluoromethoxy)phenoxy]benzene
CID 121004215
2-nitro-5-(trifluoromethoxy)benzonitrile
CID 45073540
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
4-isocyanato-2-nitro-1-(trifluoromethoxy)benzene
CID 169355921

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene?
The IUPAC name of 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene (CID 161340579) is 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene?
The canonical SMILES for 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene is O=[N+]([O-])c1cc(F)ccc1OC(F)(F)F.O=[N+]([O-])c1cc(OC(F)(F)F)ccc1F.
What is the InChIKey of 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene?
The InChIKey is VMPMUZQYBNGPPN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H3F4NO3/c8-4-1-2-6(15-7(9,10)11)5(3-4)12(13)14;8-5-2-1-4(15-7(9,10)11)3-6(5)12(13)14/h2*1-3H.
What are the key properties of 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene?
1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene has a molecular weight of 450.19 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene is sourced from PubChem (CID 161340579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).