2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene

C12H8F3NO3S — CID 154350802

IUPAC2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1sccc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c1-7-6-8(16(17)18)2-3-10(7)19-11-9(4-5-20-11)12(13,14)15/h2-6H,1H3
InChIKeyNQFPJBILKRCONI-UHFFFAOYSA-N
MW303.26 g/mol
LogP4.78
Rot. Bonds3

About 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene

2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene (PubChem CID 154350802) has the molecular formula C12H8F3NO3S and a molecular weight of 303.26 g/mol. Its IUPAC name is 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene.

Molecular Properties

Compound Name2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene
PubChem CID154350802
Molecular FormulaC12H8F3NO3S
Molecular Weight303.26 g/mol
Exact Mass303.02
IUPAC Name2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene
SMILESCc1cc([N+](=O)[O-])ccc1Oc1sccc1C(F)(F)F
InChIInChI=1S/C12H8F3NO3S/c1-7-6-8(16(17)18)2-3-10(7)19-11-9(4-5-20-11)12(13,14)15/h2-6H,1H3
InChIKeyNQFPJBILKRCONI-UHFFFAOYSA-N
XLogP4.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.26
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

5-[3,5-dimethyl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenyl]-1,3-dimethyl-2-[4-nitro-2-(trifluoromethyl)phenoxy]benzene
CID 141196141
1-[2-diphenylphosphoryl-4-[4-nitro-2-(trifluoromethyl)phenoxy]phenoxy]-2-methyl-4-nitrobenzene
CID 20750494
1-(2-fluoro-4-nitrophenoxy)-2,4-dimethylbenzene
CID 101232592
2-methyl-4-nitro-1-(1,1,2,2,2-pentafluoroethyl)benzene
CID 10587102
1-(3-bromothiophen-2-yl)-2-(2-methyl-4-nitrophenoxy)ethanone
CID 115766248
1-methyl-4-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 18700159
2-methyl-1-[4-nitro-2-(trifluoromethyl)phenoxy]butan-2-amine
CID 64573643
4-[4-nitro-2-(trifluoromethyl)phenoxy]phenol
CID 13208372
3-methyl-5-(2-methyl-4-nitrophenoxy)phenol
CID 107680644
1-(2-methyl-4-nitrophenoxy)naphthalene
CID 13245951
4-(2-bromo-5-nitrophenoxy)-3-methylbenzoic acid
CID 103009681
5-chloro-2-(2-methyl-4-nitrophenoxy)benzaldehyde
CID 114844980

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene?
The IUPAC name of 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene (CID 154350802) is 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene.
What is the SMILES notation for 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene?
The canonical SMILES for 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene is Cc1cc([N+](=O)[O-])ccc1Oc1sccc1C(F)(F)F.
What is the InChIKey of 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene?
The InChIKey is NQFPJBILKRCONI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO3S/c1-7-6-8(16(17)18)2-3-10(7)19-11-9(4-5-20-11)12(13,14)15/h2-6H,1H3.
What are the key properties of 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene?
2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene has a molecular weight of 303.26 g/mol, XLogP of 4.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-nitrophenoxy)-3-(trifluoromethyl)thiophene is sourced from PubChem (CID 154350802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).