N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide

C17H10ClF7N2O4 — CID 132827479

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClF7N2O4/c18-10-3-2-9(17(23,24)25)6-11(10)26-14(28)8-1-4-13(12(5-8)27(29)30)31-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,26,28)
InChIKeyOSFWTIJBEJOBDI-UHFFFAOYSA-N
MW474.72 g/mol
LogP5.80
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide (PubChem CID 132827479) has the molecular formula C17H10ClF7N2O4 and a molecular weight of 474.72 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
PubChem CID132827479
Molecular FormulaC17H10ClF7N2O4
Molecular Weight474.72 g/mol
Exact Mass474.02
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1
InChIInChI=1S/C17H10ClF7N2O4/c18-10-3-2-9(17(23,24)25)6-11(10)26-14(28)8-1-4-13(12(5-8)27(29)30)31-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,26,28)
InChIKeyOSFWTIJBEJOBDI-UHFFFAOYSA-N
XLogP5.80
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.72
LogP ≤ 55.80
H-Bond Donors ≤ 51
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]-3-nitrobenzamide
CID 5063007
N-[[2-chloro-5-(trifluoromethyl)phenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1338800
N-[2-chloro-5-(trifluoromethyl)phenyl]-4-nitrobenzamide
CID 3582375
4-chloro-N-[2-(4-methoxyphenoxy)-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 1340542
N-(2-chlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1250489
methyl 3,4,5-trimethoxy-2-[[3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzoyl]amino]benzoate
CID 132835456
4-(dimethylamino)-3-nitro-N-[4-(2,2,3,3-tetrafluoropropoxy)-3-(trifluoromethyl)phenyl]benzamide
CID 132829252
4-chloro-3-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 956247
N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]-3-methyl-4-nitrobenzamide
CID 8801965
3-[(4-chlorobenzoyl)amino]-4-(2,2,3,3-tetrafluoropropoxy)benzamide
CID 7302997
4-bromo-N-[5-chloro-2-(2,2,3,3-tetrafluoropropoxy)phenyl]benzamide
CID 1247533
4-chloro-3-nitro-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103577982

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide (CID 132827479) is N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide is O=C(Nc1cc(C(F)(F)F)ccc1Cl)c1ccc(OCC(F)(F)C(F)F)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide?
The InChIKey is OSFWTIJBEJOBDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10ClF7N2O4/c18-10-3-2-9(17(23,24)25)6-11(10)26-14(28)8-1-4-13(12(5-8)27(29)30)31-7-16(21,22)15(19)20/h1-6,15H,7H2,(H,26,28).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide has a molecular weight of 474.72 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-3-nitro-4-(2,2,3,3-tetrafluoropropoxy)benzamide is sourced from PubChem (CID 132827479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).