ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene

C12H18F3NO2 — CID 142902784

IUPACethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCC.CC.Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO2.2C2H6/c1-5-2-3-6(8(9,10)11)4-7(5)12(13)14;2*1-2/h2-4H,1H3;2*1-2H3
InChIKeySBNSPEPHGGALNB-UHFFFAOYSA-N
MW265.27 g/mol
LogP4.97
Rot. Bonds1

About ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene

ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 142902784) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Nameethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID142902784
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Nameethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCC.CC.Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO2.2C2H6/c1-5-2-3-6(8(9,10)11)4-7(5)12(13)14;2*1-2/h2-4H,1H3;2*1-2H3
InChIKeySBNSPEPHGGALNB-UHFFFAOYSA-N
XLogP4.97
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 54.97
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-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714
2-nitro-1-propyl-4-(trifluoromethyl)benzene
CID 20760273
1,4-dimethyl-2-nitrobenzene
CID 20849377
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
N-(4-methylphenyl)-2-nitro-4-(trifluoromethyl)aniline
CID 3090532
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
N-methyl-2-nitro-4-(trifluoromethyl)benzamide
CID 134085755
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
[2-nitro-4-(trifluoromethyl)phenyl]methanethiol;hydrobromide
CID 162542413
1,5-dichloro-2-methyl-4-[2-nitro-4-(trifluoromethyl)phenyl]sulfonylbenzene
CID 2799609

Frequently Asked Questions

What is the IUPAC name of ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene (CID 142902784) is ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene is CC.CC.Cc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is SBNSPEPHGGALNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2.2C2H6/c1-5-2-3-6(8(9,10)11)4-7(5)12(13)14;2*1-2/h2-4H,1H3;2*1-2H3.
What are the key properties of ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene?
ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 265.27 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 142902784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).