(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide

C17H13BrF3NO3 — CID 41014399

IUPAC(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3NO3/c1-10(25-15-6-5-13(18)7-11(15)9-23)16(24)22-14-4-2-3-12(8-14)17(19,20)21/h2-10H,1H3,(H,22,24)/t10-/m0/s1
InChIKeyGSBHMGGLDPHNFM-JTQLQIEISA-N
MW416.19 g/mol
LogP4.69
Rot. Bonds5

About (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide

(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 41014399) has the molecular formula C17H13BrF3NO3 and a molecular weight of 416.19 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
PubChem CID41014399
Molecular FormulaC17H13BrF3NO3
Molecular Weight416.19 g/mol
Exact Mass415.00
IUPAC Name(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
SMILESC[C@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H13BrF3NO3/c1-10(25-15-6-5-13(18)7-11(15)9-23)16(24)22-14-4-2-3-12(8-14)17(19,20)21/h2-10H,1H3,(H,22,24)/t10-/m0/s1
InChIKeyGSBHMGGLDPHNFM-JTQLQIEISA-N
XLogP4.69
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.19
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[[(2R)-2-(4-bromo-2-formylphenoxy)propanoyl]amino]benzamide
CID 7820103
(2S)-2-(4-bromo-2-formylphenoxy)-N-methylpropanamide
CID 28834154
(2R)-2-(2-methoxyphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 40745730
(2R)-2-(2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 1254376
2-(4-chloro-2-methylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 3277013
(2R)-2-phenoxy-N-[3-(trifluoromethyl)phenyl]propanamide
CID 879678
(2S)-2-(2-nitrophenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 7819322
(2S)-2-(4-bromo-2-formylphenoxy)-N-(2,4,6-trimethylphenyl)propanamide
CID 7820119
(2S)-N-(3-acetylphenyl)-2-(4-bromo-2-fluorophenoxy)propanamide
CID 2522807
(2S)-2-(3,4-dimethylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 890062
(2S)-2-(4-bromo-2-fluorophenoxy)-N-(3-methylphenyl)propanamide
CID 7695759
2-[(2-nitro-3-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]propanamide
CID 16959128

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide (CID 41014399) is (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide is C[C@H](Oc1ccc(Br)cc1C=O)C(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
The InChIKey is GSBHMGGLDPHNFM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13BrF3NO3/c1-10(25-15-6-5-13(18)7-11(15)9-23)16(24)22-14-4-2-3-12(8-14)17(19,20)21/h2-10H,1H3,(H,22,24)/t10-/m0/s1.
What are the key properties of (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide?
(2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 416.19 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-formylphenoxy)-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 41014399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).