2-ethyl-1-nitro-3-(trifluoromethyl)benzene

C9H8F3NO2 — CID 121426134

IUPAC2-ethyl-1-nitro-3-(trifluoromethyl)benzene
SMILESCCc1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-2-6-7(9(10,11)12)4-3-5-8(6)13(14)15/h3-5H,2H2,1H3
InChIKeySPJZSBDVVWZQGM-UHFFFAOYSA-N
MW219.16 g/mol
LogP3.18
Rot. Bonds2

About 2-ethyl-1-nitro-3-(trifluoromethyl)benzene

2-ethyl-1-nitro-3-(trifluoromethyl)benzene (PubChem CID 121426134) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 2-ethyl-1-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-ethyl-1-nitro-3-(trifluoromethyl)benzene
PubChem CID121426134
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name2-ethyl-1-nitro-3-(trifluoromethyl)benzene
SMILESCCc1c([N+](=O)[O-])cccc1C(F)(F)F
InChIInChI=1S/C9H8F3NO2/c1-2-6-7(9(10,11)12)4-3-5-8(6)13(14)15/h3-5H,2H2,1H3
InChIKeySPJZSBDVVWZQGM-UHFFFAOYSA-N
XLogP3.18
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.16
LogP ≤ 53.18
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

2-ethyl-3-nitrophenol
CID 59302303
2-nitro-6-(trifluoromethyl)aniline
CID 10703457
N,N-dimethyl-2-nitro-6-(trifluoromethyl)aniline
CID 164822565
N-(2-ethyl-3-nitrophenyl)-2,2,2-trifluoroacetamide
CID 141000827
2-(difluoromethyl)-1-nitro-3-(trifluoromethyl)benzene
CID 46311753
N-bromo-2-nitro-6-(trifluoromethyl)aniline
CID 150445517
2-ethyl-3-nitrobenzoate
CID 21114937
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
2-(bromomethyl)-1-ethyl-3-nitrobenzene
CID 129096805
methyl 2-nitro-6-(trifluoromethyl)benzoate
CID 46311175
2-(chloromethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131321722
2-(bromomethyl)-3-methyl-1-nitro-4-(trifluoromethyl)benzene
CID 131325582

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 2-ethyl-1-nitro-3-(trifluoromethyl)benzene (CID 121426134) is 2-ethyl-1-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 2-ethyl-1-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 2-ethyl-1-nitro-3-(trifluoromethyl)benzene is CCc1c([N+](=O)[O-])cccc1C(F)(F)F.
What is the InChIKey of 2-ethyl-1-nitro-3-(trifluoromethyl)benzene?
The InChIKey is SPJZSBDVVWZQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-2-6-7(9(10,11)12)4-3-5-8(6)13(14)15/h3-5H,2H2,1H3.
What are the key properties of 2-ethyl-1-nitro-3-(trifluoromethyl)benzene?
2-ethyl-1-nitro-3-(trifluoromethyl)benzene has a molecular weight of 219.16 g/mol, XLogP of 3.18, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 121426134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).