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

C17H15BrF3NO3 — CID 142885782

IUPAC(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@H](O)C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15BrF3NO3/c1-10-2-5-12(6-3-10)25-9-15(23)16(24)22-11-4-7-14(18)13(8-11)17(19,20)21/h2-8,15,23H,9H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyNQLMVLJEQSQJAN-HNNXBMFYSA-N
MW418.21 g/mol
LogP4.15
Rot. Bonds5

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

(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide (PubChem CID 142885782) has the molecular formula C17H15BrF3NO3 and a molecular weight of 418.21 g/mol. Its IUPAC name is (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
PubChem CID142885782
Molecular FormulaC17H15BrF3NO3
Molecular Weight418.21 g/mol
Exact Mass417.02
IUPAC Name(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
SMILESCc1ccc(OC[C@H](O)C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H15BrF3NO3/c1-10-2-5-12(6-3-10)25-9-15(23)16(24)22-11-4-7-14(18)13(8-11)17(19,20)21/h2-8,15,23H,9H2,1H3,(H,22,24)/t15-/m0/s1
InChIKeyNQLMVLJEQSQJAN-HNNXBMFYSA-N
XLogP4.15
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.21
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide
CID 142885767
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-[4-iodo-3-(trifluoromethyl)phenyl]propanamide
CID 142885780
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 81083146
[4-bromo-3-(trifluoromethyl)anilino]-(4-methylanilino)methanol
CID 178016795
(2S)-2-hydroxy-N-[4-nitro-3-(trifluoromethyl)phenyl]-3-(4-propanoylphenoxy)propanamide
CID 142117354
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-chloro-2-methylpropanamide
CID 62727569
N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(ethylamino)-2-methylpropanamide
CID 62852165
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-(4-methoxyphenoxy)butanamide
CID 18228282
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methylsulfanylpropanamide
CID 43077513
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620
methyl 2-[4-bromo-3-(trifluoromethyl)anilino]-2-oxoacetate
CID 112617350
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-[(2-phenoxyacetyl)amino]acetamide
CID 2542293

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide (CID 142885782) is (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide is Cc1ccc(OC[C@H](O)C(=O)Nc2ccc(Br)c(C(F)(F)F)c2)cc1.
What is the InChIKey of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide?
The InChIKey is NQLMVLJEQSQJAN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15BrF3NO3/c1-10-2-5-12(6-3-10)25-9-15(23)16(24)22-11-4-7-14(18)13(8-11)17(19,20)21/h2-8,15,23H,9H2,1H3,(H,22,24)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide?
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide has a molecular weight of 418.21 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide is sourced from PubChem (CID 142885782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).