1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene

C10H7F6NO2 — CID 155535858

IUPAC1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6NO2/c11-9(12,13)7-3-6(1-2-17(18)19)4-8(5-7)10(14,15)16/h3-5H,1-2H2
InChIKeyJGQCZSQZHHVLAY-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.54
Rot. Bonds3

About 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene

1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene (PubChem CID 155535858) has the molecular formula C10H7F6NO2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene
PubChem CID155535858
Molecular FormulaC10H7F6NO2
Molecular Weight287.16 g/mol
Exact Mass287.04
IUPAC Name1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene
SMILESO=[N+]([O-])CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C10H7F6NO2/c11-9(12,13)7-3-6(1-2-17(18)19)4-8(5-7)10(14,15)16/h3-5H,1-2H2
InChIKeyJGQCZSQZHHVLAY-UHFFFAOYSA-N
XLogP3.54
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.54
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-Nitro-2-phenylethane
CID 80208
(E)-1-(2-Nitrovinyl)-3-(trifluoromethyl)benzene
CID 688227
1-(2-Nitroethenyl)-3-(trifluoromethyl)benzene
CID 688226
1-Fluoro-2-(2-nitroethenyl)-4-(trifluoromethyl)benzene
CID 71818106
1-(2-Nitroethenyl)-3,5-bis(trifluoromethyl)benzene
CID 5703043
[(Z)-3-fluoro-1-nitrobut-2-en-2-yl]benzene
CID 134863119
(Nitrodifluoromethyl)benzene
CID 14789604
[Fluoro(nitro)methyl]benzene
CID 19891423
Alpha-nitro-2,5-difluorotoluene
CID 22129642
1,2-difluoro-4-[(1S,2R)-2-nitrocyclopropyl]benzene
CID 54575111
1-(2-Nitroethyl)-4-(trifluoromethyl)benzene
CID 66606470
1-(Nitromethyl)-3-(trifluoromethyl)benzene
CID 86278075

Frequently Asked Questions

What is the IUPAC name of 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene?
The IUPAC name of 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene (CID 155535858) is 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene is O=[N+]([O-])CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene?
The InChIKey is JGQCZSQZHHVLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F6NO2/c11-9(12,13)7-3-6(1-2-17(18)19)4-8(5-7)10(14,15)16/h3-5H,1-2H2.
What are the key properties of 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene?
1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene has a molecular weight of 287.16 g/mol, XLogP of 3.54, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-nitroethyl)-3,5-bis(trifluoromethyl)benzene is sourced from PubChem (CID 155535858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).