1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene

C16H5F12NO2 — CID 4077912

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H5F12NO2/c17-13(18,19)7-1-6(2-8(3-7)14(20,21)22)10-4-9(15(23,24)25)5-11(16(26,27)28)12(10)29(30)31/h1-5H
InChIKeyADFNFXRPIJQCMO-UHFFFAOYSA-N
MW471.20 g/mol
LogP7.34
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene

1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene (PubChem CID 4077912) has the molecular formula C16H5F12NO2 and a molecular weight of 471.20 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
PubChem CID4077912
Molecular FormulaC16H5F12NO2
Molecular Weight471.20 g/mol
Exact Mass471.01
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C16H5F12NO2/c17-13(18,19)7-1-6(2-8(3-7)14(20,21)22)10-4-9(15(23,24)25)5-11(16(26,27)28)12(10)29(30)31/h1-5H
InChIKeyADFNFXRPIJQCMO-UHFFFAOYSA-N
XLogP7.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.20
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-(chloromethyl)-2-nitro-3,5-bis(trifluoromethyl)benzene
CID 134623535
3-bromo-4-nitro-5-(trifluoromethyl)phenol
CID 131259234
3-chloro-2-nitro-5-(trifluoromethyl)benzenethiol
CID 171007443
3-bromo-2-nitro-5-(trifluoromethyl)aniline
CID 99770461
4-[3-nitro-5-(trifluoromethyl)phenyl]-1,2,3,6-tetrahydropyridine
CID 66802126
1,3-dinitro-5-[2-(trifluoromethyl)phenyl]benzene
CID 169099644
4,6-bis(trifluoromethyl)-2,3-dihydroinden-1-one
CID 121235774
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
2-fluoro-1,3,5-tris(trifluoromethyl)benzene
CID 12503713
4-nitro-3-(trifluoromethyl)naphthalen-1-ol
CID 162194943
3,4-dinitro-5-(trifluoromethyl)benzenesulfonyl fluoride
CID 45274637
3-bromo-2-nitro-5-(trifluoromethyl)benzaldehyde
CID 171000394

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene (CID 4077912) is 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene is O=[N+]([O-])c1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene?
The InChIKey is ADFNFXRPIJQCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H5F12NO2/c17-13(18,19)7-1-6(2-8(3-7)14(20,21)22)10-4-9(15(23,24)25)5-11(16(26,27)28)12(10)29(30)31/h1-5H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene?
1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene has a molecular weight of 471.20 g/mol, XLogP of 7.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2-nitro-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 4077912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).