2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene

C14H7F6NO4 — CID 118834881

IUPAC2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C14H7F6NO4/c15-13(16,17)24-10-3-1-2-8(6-10)9-4-5-12(25-14(18,19)20)11(7-9)21(22)23/h1-7H
InChIKeyAJEBIGMASBPHQQ-UHFFFAOYSA-N
MW367.20 g/mol
LogP5.06
Rot. Bonds4

About 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene

2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene (PubChem CID 118834881) has the molecular formula C14H7F6NO4 and a molecular weight of 367.20 g/mol. Its IUPAC name is 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
PubChem CID118834881
Molecular FormulaC14H7F6NO4
Molecular Weight367.20 g/mol
Exact Mass367.03
IUPAC Name2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
SMILESO=[N+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)ccc1OC(F)(F)F
InChIInChI=1S/C14H7F6NO4/c15-13(16,17)24-10-3-1-2-8(6-10)9-4-5-12(25-14(18,19)20)11(7-9)21(22)23/h1-7H
InChIKeyAJEBIGMASBPHQQ-UHFFFAOYSA-N
XLogP5.06
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.20
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
4-[3-nitro-4-(trifluoromethoxy)phenyl]pyridine
CID 46317127
3-nitro-4-(trifluoromethoxy)benzenethiol
CID 171028791
1-fluoro-2-nitro-4-(trifluoromethoxy)benzene;4-fluoro-2-nitro-1-(trifluoromethoxy)benzene
CID 161340579
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
CID 134621037
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
1,2,3-trichloro-4-[3-nitro-4-(trifluoromethoxy)phenyl]benzene
CID 118818582
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
1-phenyl-3-(trifluoromethoxy)benzene
CID 46315186
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
2-methoxy-5-[3-(trifluoromethoxy)phenyl]phenol
CID 53221067
2-methoxy-1-nitro-4-(trifluoromethoxy)benzene
CID 53417127

Frequently Asked Questions

What is the IUPAC name of 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene (CID 118834881) is 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene is O=[N+]([O-])c1cc(-c2cccc(OC(F)(F)F)c2)ccc1OC(F)(F)F.
What is the InChIKey of 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene?
The InChIKey is AJEBIGMASBPHQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO4/c15-13(16,17)24-10-3-1-2-8(6-10)9-4-5-12(25-14(18,19)20)11(7-9)21(22)23/h1-7H.
What are the key properties of 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene?
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene has a molecular weight of 367.20 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 118834881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).