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

C9H8F3NO2 — CID 70585415

IUPAC4-ethyl-2-nitro-1-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3NO2/c1-2-6-3-4-7(9(10,11)12)8(5-6)13(14)15/h3-5H,2H2,1H3
InChIKeyVIMWOBPSXMJHNW-UHFFFAOYSA-N
MW219.16 g/mol
LogP3.18
Rot. Bonds2

About 4-ethyl-2-nitro-1-(trifluoromethyl)benzene

4-ethyl-2-nitro-1-(trifluoromethyl)benzene (PubChem CID 70585415) has the molecular formula C9H8F3NO2 and a molecular weight of 219.16 g/mol. Its IUPAC name is 4-ethyl-2-nitro-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-ethyl-2-nitro-1-(trifluoromethyl)benzene
PubChem CID70585415
Molecular FormulaC9H8F3NO2
Molecular Weight219.16 g/mol
Exact Mass219.05
IUPAC Name4-ethyl-2-nitro-1-(trifluoromethyl)benzene
SMILESCCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3NO2/c1-2-6-3-4-7(9(10,11)12)8(5-6)13(14)15/h3-5H,2H2,1H3
InChIKeyVIMWOBPSXMJHNW-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-[3-nitro-4-(trifluoromethyl)phenyl]acetic acid
CID 70701202
2-(2-bromo-5-nitrophenyl)-4-ethyl-1-(trifluoromethyl)benzene
CID 90992563
4-(difluoromethyl)-2-nitro-1-(trifluoromethyl)benzene
CID 46311754
4-(bromomethyl)-1-nitro-2-(trifluoromethyl)benzene
CID 119015946
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
2-(difluoromethyl)-4-ethyl-1-nitrobenzene
CID 156647991
4-(2-chlorobutyl)-1-nitro-2-(trifluoromethyl)benzene
CID 63203076
4-ethyl-2-ethynyl-1-(trifluoromethyl)benzene
CID 135303161
1,2,3,4,5-pentafluoro-6-[3-nitro-4-(trifluoromethyl)phenyl]benzene
CID 118812925
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
4-ethyl-2-propan-2-yl-1-(trifluoromethyl)benzene
CID 137409492
4-ethyl-2-methylsulfanyl-1-nitrobenzene
CID 91881019

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-nitro-1-(trifluoromethyl)benzene?
The IUPAC name of 4-ethyl-2-nitro-1-(trifluoromethyl)benzene (CID 70585415) is 4-ethyl-2-nitro-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-ethyl-2-nitro-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-ethyl-2-nitro-1-(trifluoromethyl)benzene is CCc1ccc(C(F)(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-ethyl-2-nitro-1-(trifluoromethyl)benzene?
The InChIKey is VIMWOBPSXMJHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2/c1-2-6-3-4-7(9(10,11)12)8(5-6)13(14)15/h3-5H,2H2,1H3.
What are the key properties of 4-ethyl-2-nitro-1-(trifluoromethyl)benzene?
4-ethyl-2-nitro-1-(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 4-ethyl-2-nitro-1-(trifluoromethyl)benzene is sourced from PubChem (CID 70585415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).