4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene

C8H4F5NO3 — CID 71669510

IUPAC4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5NO3/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H
InChIKeyGVXBMRAPMUUKPQ-UHFFFAOYSA-N
MW257.11 g/mol
LogP3.21
Rot. Bonds3

About 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene

4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene (PubChem CID 71669510) has the molecular formula C8H4F5NO3 and a molecular weight of 257.11 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
PubChem CID71669510
Molecular FormulaC8H4F5NO3
Molecular Weight257.11 g/mol
Exact Mass257.01
IUPAC Name4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1cc(OC(F)F)ccc1C(F)(F)F
InChIInChI=1S/C8H4F5NO3/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H
InChIKeyGVXBMRAPMUUKPQ-UHFFFAOYSA-N
XLogP3.21
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.11
LogP ≤ 53.21
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

4-(difluoromethoxy)-2-nitroaniline
CID 15906034
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
1-[4-(difluoromethoxy)-2-nitrophenyl]propan-2-one
CID 118813264
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
4-(difluoromethoxy)-1-fluoro-2-(trifluoromethyl)benzene
CID 71669364
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
4-[chloro(difluoro)methoxy]-1-nitro-2-(trifluoromethyl)benzene
CID 71669511
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
3-bromo-1-[5-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134625020
[5-(difluoromethoxy)-2-nitrophenyl]-pyridin-4-ylmethanone
CID 134627642

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene (CID 71669510) is 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene is O=[N+]([O-])c1cc(OC(F)F)ccc1C(F)(F)F.
What is the InChIKey of 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene?
The InChIKey is GVXBMRAPMUUKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F5NO3/c9-7(10)17-4-1-2-5(8(11,12)13)6(3-4)14(15)16/h1-3,7H.
What are the key properties of 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene?
4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene has a molecular weight of 257.11 g/mol, XLogP of 3.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-2-nitro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 71669510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).