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

C14H7F6NO3 — CID 86094926

IUPAC4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)12-7-9(21(22)23)3-6-11(12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
InChIKeyHVNYKJNPMROCCW-UHFFFAOYSA-N
MW351.20 g/mol
LogP5.18
Rot. Bonds3

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

4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene (PubChem CID 86094926) has the molecular formula C14H7F6NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
PubChem CID86094926
Molecular FormulaC14H7F6NO3
Molecular Weight351.20 g/mol
Exact Mass351.03
IUPAC Name4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)12-7-9(21(22)23)3-6-11(12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H
InChIKeyHVNYKJNPMROCCW-UHFFFAOYSA-N
XLogP5.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.20
LogP ≤ 55.18
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

6-nitro-3-[4-(trifluoromethoxy)phenyl]chromen-2-one
CID 170776276
1-bromo-4-nitro-2-(trifluoromethyl)benzene;(4-methoxyphenyl)boronic acid;1-(4-methoxyphenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 159135339
2-chloro-5-nitro-3-[4-(trifluoromethoxy)phenyl]pyridine
CID 119013443
2,5-bis[4-nitro-2-(trifluoromethyl)phenyl]furan
CID 10551341
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
6-[4-nitro-2-(trifluoromethyl)phenyl]-1H-indazole
CID 174839288
2-nitro-4-[4-(trifluoromethoxy)phenyl]phenol
CID 53221716
4-fluoro-1-[3-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene
CID 134628195
1,2-dichloro-3-[4-nitro-2-(trifluoromethyl)phenyl]benzene
CID 119018937
2-ethynyl-1-nitro-4-[4-(trifluoromethoxy)phenyl]benzene
CID 176548437
2-chloro-1-nitro-3-[4-(trifluoromethoxy)phenyl]benzene
CID 119011135
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene?
The IUPAC name of 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene (CID 86094926) is 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene.
What is the SMILES notation for 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene?
The canonical SMILES for 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(-c2ccc(OC(F)(F)F)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene?
The InChIKey is HVNYKJNPMROCCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO3/c15-13(16,17)12-7-9(21(22)23)3-6-11(12)8-1-4-10(5-2-8)24-14(18,19)20/h1-7H.
What are the key properties of 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene?
4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene has a molecular weight of 351.20 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1-[4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)benzene is sourced from PubChem (CID 86094926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).