4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole

C13H8F6N2O3 — CID 151270577

IUPAC4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1CCc1conc1C(F)(F)F
InChIInChI=1S/C13H8F6N2O3/c14-12(15,16)9-4-3-7(10(5-9)21(22)23)1-2-8-6-24-20-11(8)13(17,18)19/h3-6H,1-2H2
InChIKeyNWGSTKIVYUTAFC-UHFFFAOYSA-N
MW354.21 g/mol
LogP4.41
Rot. Bonds4

About 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole

4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole (PubChem CID 151270577) has the molecular formula C13H8F6N2O3 and a molecular weight of 354.21 g/mol. Its IUPAC name is 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole
PubChem CID151270577
Molecular FormulaC13H8F6N2O3
Molecular Weight354.21 g/mol
Exact Mass354.04
IUPAC Name4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1CCc1conc1C(F)(F)F
InChIInChI=1S/C13H8F6N2O3/c14-12(15,16)9-4-3-7(10(5-9)21(22)23)1-2-8-6-24-20-11(8)13(17,18)19/h3-6H,1-2H2
InChIKeyNWGSTKIVYUTAFC-UHFFFAOYSA-N
XLogP4.41
TPSA69.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.21
LogP ≤ 54.41
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

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CID 20760273
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CID 162542413
3,3-dimethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]butan-2-one
CID 63198876
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
[2-nitro-4-(trifluoromethyl)phenyl]methyl acetate
CID 68825906
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CID 142902784
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
N-[(1S,2R)-2-(aminomethyl)cyclohexyl]-2-[2-nitro-4-(trifluoromethyl)phenyl]acetamide
CID 99776123
N-[2-nitro-4-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 60640770
5-[2-nitro-5-(trifluoromethyl)phenyl]-3-oxopentanoic acid
CID 175344152
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
2-nitro-1-propan-2-yl-4-(trifluoromethyl)benzene
CID 20653714

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole?
The IUPAC name of 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole (CID 151270577) is 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole.
What is the SMILES notation for 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole?
The canonical SMILES for 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole is O=[N+]([O-])c1cc(C(F)(F)F)ccc1CCc1conc1C(F)(F)F.
What is the InChIKey of 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole?
The InChIKey is NWGSTKIVYUTAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8F6N2O3/c14-12(15,16)9-4-3-7(10(5-9)21(22)23)1-2-8-6-24-20-11(8)13(17,18)19/h3-6H,1-2H2.
What are the key properties of 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole?
4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole has a molecular weight of 354.21 g/mol, XLogP of 4.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-nitro-4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)-1,2-oxazole is sourced from PubChem (CID 151270577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).