N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide

C8H3ClF4N2O3 — CID 2779513

IUPACN-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(Cl)c(F)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3ClF4N2O3/c9-3-1-5(14-7(16)8(11,12)13)6(15(17)18)2-4(3)10/h1-2H,(H,14,16)
InChIKeyVVYISDLLOLJBNR-UHFFFAOYSA-N
MW286.57 g/mol
LogP2.89
Rot. Bonds2

About N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide

N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide (PubChem CID 2779513) has the molecular formula C8H3ClF4N2O3 and a molecular weight of 286.57 g/mol. Its IUPAC name is N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
PubChem CID2779513
Molecular FormulaC8H3ClF4N2O3
Molecular Weight286.57 g/mol
Exact Mass285.98
IUPAC NameN-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide
SMILESO=C(Nc1cc(Cl)c(F)cc1[N+](=O)[O-])C(F)(F)F
InChIInChI=1S/C8H3ClF4N2O3/c9-3-1-5(14-7(16)8(11,12)13)6(15(17)18)2-4(3)10/h1-2H,(H,14,16)
InChIKeyVVYISDLLOLJBNR-UHFFFAOYSA-N
XLogP2.89
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.57
LogP ≤ 52.89
H-Bond Donors ≤ 51
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

N-(5-chloro-2-methyl-4-nitrophenyl)-2,2,2-trifluoroacetamide
CID 17334923
N-(4,5-dimethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 110443180
N-(4-ethoxy-2-nitrophenyl)-2,2,2-trifluoroacetamide
CID 5060247
N-(2,4-difluoro-6-nitrophenyl)-2,2,2-trifluoroacetamide
CID 81313213
2,2,2-trifluoro-N-[2-nitro-4-(1,1,2,2-tetrafluoroethoxy)phenyl]acetamide
CID 121234879
4-(5-chloro-4-fluoro-2-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106144637
2,2,2-trifluoro-N-(2-nitro-4-phenyldiazenylphenyl)acetamide
CID 555918
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
2-chloro-N-(4,5-difluoro-2-nitrophenyl)acetamide
CID 83309276
1-[(5-chloro-4-fluoro-2-nitroanilino)methyl]cyclopropane-1-carboxylic acid
CID 114089190
N-[4,8-difluoro-5-(methylamino)-2,6-dinitronaphthalen-1-yl]-2,2,2-trifluoroacetamide;N-[4,8-difluoro-5-(methylamino)naphthalen-1-yl]-2,2,2-trifluoroacetamide
CID 159838646
3-(5-chloro-4-fluoro-2-nitroanilino)pentanoic acid
CID 114089191

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The IUPAC name of N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide (CID 2779513) is N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The canonical SMILES for N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide is O=C(Nc1cc(Cl)c(F)cc1[N+](=O)[O-])C(F)(F)F.
What is the InChIKey of N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
The InChIKey is VVYISDLLOLJBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClF4N2O3/c9-3-1-5(14-7(16)8(11,12)13)6(15(17)18)2-4(3)10/h1-2H,(H,14,16).
What are the key properties of N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide?
N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide has a molecular weight of 286.57 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-fluoro-2-nitrophenyl)-2,2,2-trifluoroacetamide is sourced from PubChem (CID 2779513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).