(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide

C16H12BrF4NO3 — CID 142885767

IUPAC(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide
SMILESO=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C16H12BrF4NO3/c17-13-6-3-10(7-12(13)16(19,20)21)22-15(24)14(23)8-25-11-4-1-9(18)2-5-11/h1-7,14,23H,8H2,(H,22,24)/t14-/m0/s1
InChIKeyUYRPXCCCPVTGQN-AWEZNQCLSA-N
MW422.17 g/mol
LogP3.99
Rot. Bonds5

About (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide

(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide (PubChem CID 142885767) has the molecular formula C16H12BrF4NO3 and a molecular weight of 422.17 g/mol. Its IUPAC name is (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide.

Molecular Properties

Compound Name(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide
PubChem CID142885767
Molecular FormulaC16H12BrF4NO3
Molecular Weight422.17 g/mol
Exact Mass420.99
IUPAC Name(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide
SMILESO=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H](O)COc1ccc(F)cc1
InChIInChI=1S/C16H12BrF4NO3/c17-13-6-3-10(7-12(13)16(19,20)21)22-15(24)14(23)8-25-11-4-1-9(18)2-5-11/h1-7,14,23H,8H2,(H,22,24)/t14-/m0/s1
InChIKeyUYRPXCCCPVTGQN-AWEZNQCLSA-N
XLogP3.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.17
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-2-hydroxy-3-(4-methylphenoxy)propanamide
CID 142885782
(2S)-3-(4-fluorophenoxy)-2-hydroxy-N-[4-iodo-3-(trifluoromethyl)phenyl]propanamide
CID 142885780
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-(4-fluorophenyl)acetamide
CID 7920389
N-[4-bromo-3-(trifluoromethyl)phenyl]-4-fluorobenzamide
CID 1095073
2-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-methoxypropanamide
CID 81083146
(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-amino-N-[4-bromo-3-(trifluoromethyl)phenyl]butanediamide;hydrochloride
CID 119955848
2-acetamido-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-sulfanylpropanamide
CID 107769620

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide?
The IUPAC name of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide (CID 142885767) is (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide.
What is the SMILES notation for (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide?
The canonical SMILES for (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide is O=C(Nc1ccc(Br)c(C(F)(F)F)c1)[C@@H](O)COc1ccc(F)cc1.
What is the InChIKey of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide?
The InChIKey is UYRPXCCCPVTGQN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H12BrF4NO3/c17-13-6-3-10(7-12(13)16(19,20)21)22-15(24)14(23)8-25-11-4-1-9(18)2-5-11/h1-7,14,23H,8H2,(H,22,24)/t14-/m0/s1.
What are the key properties of (2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide?
(2S)-N-[4-bromo-3-(trifluoromethyl)phenyl]-3-(4-fluorophenoxy)-2-hydroxypropanamide has a molecular weight of 422.17 g/mol, XLogP of 3.99, 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]-3-(4-fluorophenoxy)-2-hydroxypropanamide is sourced from PubChem (CID 142885767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).