N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

C12H4ClF12NO — CID 5123869

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4ClF12NO/c13-5-2-1-4(9(16,17)18)3-6(5)26-7(27)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H,(H,26,27)
InChIKeyNBONRTKPDUPYIF-UHFFFAOYSA-N
MW441.60 g/mol
LogP5.77
Rot. Bonds4

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide (PubChem CID 5123869) has the molecular formula C12H4ClF12NO and a molecular weight of 441.60 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
PubChem CID5123869
Molecular FormulaC12H4ClF12NO
Molecular Weight441.60 g/mol
Exact Mass440.98
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H4ClF12NO/c13-5-2-1-4(9(16,17)18)3-6(5)26-7(27)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H,(H,26,27)
InChIKeyNBONRTKPDUPYIF-UHFFFAOYSA-N
XLogP5.77
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.60
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-N'-[2-chloro-5-(trifluoromethyl)phenyl]oxamide
CID 108987079
2,2,3,3,4,4,5,5,5-nonafluoro-N-[2-(2,2,3,3,4,4,5,5,5-nonafluoropentanoylamino)phenyl]pentanamide
CID 4077005
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
(2R)-2-chloro-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 2396545
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967285
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 108984030
N,N'-bis(2-chloro-5-nitrophenyl)-2,2,3,3-tetrafluorobutanediamide
CID 3519654
1-[2-chloro-5-(trifluoromethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 4173499
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,6-difluorobenzamide
CID 17173190
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-methylfuran-2-carboxamide
CID 4175923
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoro-N-(2,4,6-trichlorophenyl)nonanamide
CID 2748510

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide (CID 5123869) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
The InChIKey is NBONRTKPDUPYIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4ClF12NO/c13-5-2-1-4(9(16,17)18)3-6(5)26-7(27)8(14,15)10(19,20)11(21,22)12(23,24)25/h1-3H,(H,26,27).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide has a molecular weight of 441.60 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentanamide is sourced from PubChem (CID 5123869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).