3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

C17H11ClF3N3O4 — CID 143036876

IUPAC3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1ccc(OCCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C17H11ClF3N3O4/c18-14-8-12(3-1-10(14)9-22)28-6-5-16(25)23-11-2-4-15(24(26)27)13(7-11)17(19,20)21/h1-4,7-8H,5-6H2,(H,23,25)
InChIKeySTTDAYGNRRMCNT-UHFFFAOYSA-N
MW413.74 g/mol
LogP4.55
Rot. Bonds6

About 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide

3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (PubChem CID 143036876) has the molecular formula C17H11ClF3N3O4 and a molecular weight of 413.74 g/mol. Its IUPAC name is 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
PubChem CID143036876
Molecular FormulaC17H11ClF3N3O4
Molecular Weight413.74 g/mol
Exact Mass413.04
IUPAC Name3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
SMILESN#Cc1ccc(OCCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1Cl
InChIInChI=1S/C17H11ClF3N3O4/c18-14-8-12(3-1-10(14)9-22)28-6-5-16(25)23-11-2-4-15(24(26)27)13(7-11)17(19,20)21/h1-4,7-8H,5-6H2,(H,23,25)
InChIKeySTTDAYGNRRMCNT-UHFFFAOYSA-N
XLogP4.55
TPSA105.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.74
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-amino-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide;methanol
CID 143036887
3-(3-chloro-4-cyanophenoxy)-N-ethylpropanamide
CID 102724123
2-(3-hexoxyphenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]acetamide
CID 4733307
N-(4-fluoro-3-nitrophenyl)-3-(4-nitrophenoxy)propanamide
CID 38701334
N-(4-chloro-3-nitrophenyl)-3-(4-ethylphenoxy)propanamide
CID 108807182
N-(3-chloro-4-methylphenyl)-3-(4-nitrophenoxy)propanamide
CID 38763807
N-[(3-chloro-4-nitrophenyl)methyl]-N'-[4-nitro-3-(trifluoromethyl)phenyl]propanediamide
CID 20562784
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
(3R)-3-methoxy-N-[4-nitro-3-(trifluoromethyl)phenyl]butanamide
CID 97349755
N-[4-cyano-3-(trifluoromethyl)phenyl]-4-hydroxybutanamide
CID 79193474
3-(4-chlorophenoxy)-N-(4-methoxy-3-nitrophenyl)propanamide
CID 108790150
N-(3-acetamido-4-chlorophenyl)-3-(4-nitrophenoxy)propanamide
CID 86845100

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide (CID 143036876) is 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is N#Cc1ccc(OCCC(=O)Nc2ccc([N+](=O)[O-])c(C(F)(F)F)c2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is STTDAYGNRRMCNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF3N3O4/c18-14-8-12(3-1-10(14)9-22)28-6-5-16(25)23-11-2-4-15(24(26)27)13(7-11)17(19,20)21/h1-4,7-8H,5-6H2,(H,23,25).
What are the key properties of 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide?
3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 413.74 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-cyanophenoxy)-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 143036876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).