1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

C9H4F6N2O3 — CID 174889375

IUPAC1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESNc1cc(N=O)c(C(=O)C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H4F6N2O3/c10-8(11,12)7(18)3-1-6(20-9(13,14)15)4(16)2-5(3)17-19/h1-2H,16H2
InChIKeyKSOLMKJCMDINHK-UHFFFAOYSA-N
MW302.13 g/mol
LogP3.31
Rot. Bonds3

About 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone

1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (PubChem CID 174889375) has the molecular formula C9H4F6N2O3 and a molecular weight of 302.13 g/mol. Its IUPAC name is 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
PubChem CID174889375
Molecular FormulaC9H4F6N2O3
Molecular Weight302.13 g/mol
Exact Mass302.01
IUPAC Name1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
SMILESNc1cc(N=O)c(C(=O)C(F)(F)F)cc1OC(F)(F)F
InChIInChI=1S/C9H4F6N2O3/c10-8(11,12)7(18)3-1-6(20-9(13,14)15)4(16)2-5(3)17-19/h1-2H,16H2
InChIKeyKSOLMKJCMDINHK-UHFFFAOYSA-N
XLogP3.31
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.13
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone (CID 174889375) is 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is Nc1cc(N=O)c(C(=O)C(F)(F)F)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
The InChIKey is KSOLMKJCMDINHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F6N2O3/c10-8(11,12)7(18)3-1-6(20-9(13,14)15)4(16)2-5(3)17-19/h1-2H,16H2.
What are the key properties of 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone?
1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone has a molecular weight of 302.13 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-2-nitroso-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 174889375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).