2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide

C17H13ClF5N3O3 — CID 2889488

IUPAC2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H13ClF5N3O3/c18-11-8-13(20)12(19)7-10(11)16(27)25-5-1-4-24-14-3-2-9(17(21,22)23)6-15(14)26(28)29/h2-3,6-8,24H,1,4-5H2,(H,25,27)
InChIKeyJDTZIGISGMVZKK-UHFFFAOYSA-N
MW437.75 g/mol
LogP4.78
Rot. Bonds7

About 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide

2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide (PubChem CID 2889488) has the molecular formula C17H13ClF5N3O3 and a molecular weight of 437.75 g/mol. Its IUPAC name is 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide.

Molecular Properties

Compound Name2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide
PubChem CID2889488
Molecular FormulaC17H13ClF5N3O3
Molecular Weight437.75 g/mol
Exact Mass437.06
IUPAC Name2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide
SMILESO=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl
InChIInChI=1S/C17H13ClF5N3O3/c18-11-8-13(20)12(19)7-10(11)16(27)25-5-1-4-24-14-3-2-9(17(21,22)23)6-15(14)26(28)29/h2-3,6-8,24H,1,4-5H2,(H,25,27)
InChIKeyJDTZIGISGMVZKK-UHFFFAOYSA-N
XLogP4.78
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.75
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide?
The IUPAC name of 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide (CID 2889488) is 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide.
What is the SMILES notation for 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide?
The canonical SMILES for 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide is O=C(NCCCNc1ccc(C(F)(F)F)cc1[N+](=O)[O-])c1cc(F)c(F)cc1Cl.
What is the InChIKey of 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide?
The InChIKey is JDTZIGISGMVZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N3O3/c18-11-8-13(20)12(19)7-10(11)16(27)25-5-1-4-24-14-3-2-9(17(21,22)23)6-15(14)26(28)29/h2-3,6-8,24H,1,4-5H2,(H,25,27).
What are the key properties of 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide?
2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide has a molecular weight of 437.75 g/mol, XLogP of 4.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,5-difluoro-N-[3-[2-nitro-4-(trifluoromethyl)anilino]propyl]benzamide is sourced from PubChem (CID 2889488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).