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

C14H7F6NO3 — CID 134621037

IUPAC1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)9-4-5-12(21(22)23)11(7-9)8-2-1-3-10(6-8)24-14(18,19)20/h1-7H
InChIKeyZHSAJBOKQHNGJB-UHFFFAOYSA-N
MW351.20 g/mol
LogP5.18
Rot. Bonds3

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

1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene (PubChem CID 134621037) has the molecular formula C14H7F6NO3 and a molecular weight of 351.20 g/mol. Its IUPAC name is 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
PubChem CID134621037
Molecular FormulaC14H7F6NO3
Molecular Weight351.20 g/mol
Exact Mass351.03
IUPAC Name1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C14H7F6NO3/c15-13(16,17)9-4-5-12(21(22)23)11(7-9)8-2-1-3-10(6-8)24-14(18,19)20/h1-7H
InChIKeyZHSAJBOKQHNGJB-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

ethyl 4-nitro-3-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633751
2-fluoro-1-nitro-4-[3-(trifluoromethoxy)phenyl]benzene
CID 134626876
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
2-nitro-1-(trifluoromethoxy)-4-[3-(trifluoromethoxy)phenyl]benzene
CID 118834881
2-[2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]ethanamine
CID 134622608
4-nitro-1-(trifluoromethoxy)-2-[3-(trifluoromethyl)phenyl]benzene
CID 134630334
4-tert-butyl-1-fluoro-2-[3-(trifluoromethoxy)phenyl]benzene
CID 58049422
2-[2-nitro-5-(trifluoromethyl)phenyl]furan
CID 168526595
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
1-chloro-3-nitro-5-[3-(trifluoromethoxy)phenyl]benzene
CID 134629842
2-methoxy-5-nitro-3-[3-(trifluoromethoxy)phenyl]pyridine
CID 134620874
3-nitro-2,6-bis[3-(trifluoromethyl)phenyl]pyridine
CID 134618277

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene (CID 134621037) is 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene is O=[N+]([O-])c1ccc(C(F)(F)F)cc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene?
The InChIKey is ZHSAJBOKQHNGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F6NO3/c15-13(16,17)9-4-5-12(21(22)23)11(7-9)8-2-1-3-10(6-8)24-14(18,19)20/h1-7H.
What are the key properties of 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene?
1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(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 1-nitro-2-[3-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 134621037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).