1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone

C11H10F3NO3 — CID 171033859

IUPAC1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc(C(C)=O)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-3-7-4-8(6(2)16)10(15(17)18)9(5-7)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyNMABORKLNKUGKV-UHFFFAOYSA-N
MW261.20 g/mol
LogP3.38
Rot. Bonds3

About 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone

1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 171033859) has the molecular formula C11H10F3NO3 and a molecular weight of 261.20 g/mol. Its IUPAC name is 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
PubChem CID171033859
Molecular FormulaC11H10F3NO3
Molecular Weight261.20 g/mol
Exact Mass261.06
IUPAC Name1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone
SMILESCCc1cc(C(C)=O)c([N+](=O)[O-])c(C(F)(F)F)c1
InChIInChI=1S/C11H10F3NO3/c1-3-7-4-8(6(2)16)10(15(17)18)9(5-7)11(12,13)14/h4-5H,3H2,1-2H3
InChIKeyNMABORKLNKUGKV-UHFFFAOYSA-N
XLogP3.38
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.20
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-[2-(difluoromethyl)-5-ethyl-3-(trifluoromethyl)phenyl]ethanone
CID 171032505
1-[3-hydroxy-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171027597
1-[3-methyl-4-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171026360
1-[2-ethoxy-5-nitro-3-(trifluoromethyl)phenyl]ethanone
CID 171033758
1-[2-methoxy-3-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171026129
4-ethyl-2-nitro-1-(trifluoromethyl)benzene
CID 70585415
1-[5-iodo-2-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171018023
1-[2-bromo-5-nitro-4-(trifluoromethyl)phenyl]ethanone
CID 171002976
1-[4-(difluoromethoxy)-2-nitro-5-(trifluoromethyl)phenyl]ethanone
CID 171032396
1-[3-ethoxy-2-nitro-6-(trifluoromethyl)phenyl]ethanone
CID 171033763
5-ethyl-2-methyl-1,3-bis(trifluoromethyl)benzene
CID 135742866
(2,4,5-triethyl-3-nitrophenyl)methanetriol
CID 21402119

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone (CID 171033859) is 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone is CCc1cc(C(C)=O)c([N+](=O)[O-])c(C(F)(F)F)c1.
What is the InChIKey of 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is NMABORKLNKUGKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO3/c1-3-7-4-8(6(2)16)10(15(17)18)9(5-7)11(12,13)14/h4-5H,3H2,1-2H3.
What are the key properties of 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone?
1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 261.20 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2-nitro-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 171033859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).