N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide

C18H17BrF3NO3 — CID 18228282

IUPACN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17BrF3NO3/c1-25-13-5-7-14(8-6-13)26-10-2-3-17(24)23-12-4-9-16(19)15(11-12)18(20,21)22/h4-9,11H,2-3,10H2,1H3,(H,23,24)
InChIKeyGADFAGPDYJLHMY-UHFFFAOYSA-N
MW432.24 g/mol
LogP5.27
Rot. Bonds7

About N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide

N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 18228282) has the molecular formula C18H17BrF3NO3 and a molecular weight of 432.24 g/mol. Its IUPAC name is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

Compound NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
PubChem CID18228282
Molecular FormulaC18H17BrF3NO3
Molecular Weight432.24 g/mol
Exact Mass431.03
IUPAC NameN-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
SMILESCOc1ccc(OCCCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H17BrF3NO3/c1-25-13-5-7-14(8-6-13)26-10-2-3-17(24)23-12-4-9-16(19)15(11-12)18(20,21)22/h4-9,11H,2-3,10H2,1H3,(H,23,24)
InChIKeyGADFAGPDYJLHMY-UHFFFAOYSA-N
XLogP5.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.24
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-bromo-3-(trifluoromethyl)anilino]-5-oxopentanoic acid
CID 60699581
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[(4-methoxyphenyl)sulfonylamino]acetamide
CID 24637623
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
5-chloro-N-[4-methoxy-3-(trifluoromethyl)phenyl]pentanamide
CID 43470712
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
N-(4-bromo-2-fluorophenyl)-4-(4-methoxyphenoxy)butanamide
CID 2711543
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 2542293
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461
4-(2-bromo-4-propan-2-ylphenoxy)-N-(4-methoxyphenyl)butanamide
CID 19206206
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
CID 142885782
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 81083146
N-ethyl-4-(4-methoxyphenoxy)butanamide
CID 21173657

Frequently Asked Questions

What is the IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The IUPAC name of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide (CID 18228282) is N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide.
What is the SMILES notation for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The canonical SMILES for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide?
The InChIKey is GADFAGPDYJLHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrF3NO3/c1-25-13-5-7-14(8-6-13)26-10-2-3-17(24)23-12-4-9-16(19)15(11-12)18(20,21)22/h4-9,11H,2-3,10H2,1H3,(H,23,24).
What are the key properties of N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide?
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 432.24 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 18228282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).