(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide

C17H11BrF7NO2 — CID 87848402

IUPAC(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(Br)c1F)[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H11BrF7NO2/c18-12-7-11(16(20,21)22)6-9(13(12)19)8-26-14(27)15(28,17(23,24)25)10-4-2-1-3-5-10/h1-7,28H,8H2,(H,26,27)/t15-/m0/s1
InChIKeyUSHFGOGPBYRMNY-HNNXBMFYSA-N
MW474.17 g/mol
LogP4.67
Rot. Bonds4

About (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide

(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide (PubChem CID 87848402) has the molecular formula C17H11BrF7NO2 and a molecular weight of 474.17 g/mol. Its IUPAC name is (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
PubChem CID87848402
Molecular FormulaC17H11BrF7NO2
Molecular Weight474.17 g/mol
Exact Mass472.99
IUPAC Name(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide
SMILESO=C(NCc1cc(C(F)(F)F)cc(Br)c1F)[C@@](O)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C17H11BrF7NO2/c18-12-7-11(16(20,21)22)6-9(13(12)19)8-26-14(27)15(28,17(23,24)25)10-4-2-1-3-5-10/h1-7,28H,8H2,(H,26,27)/t15-/m0/s1
InChIKeyUSHFGOGPBYRMNY-HNNXBMFYSA-N
XLogP4.67
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.17
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide?
The IUPAC name of (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide (CID 87848402) is (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide.
What is the SMILES notation for (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide?
The canonical SMILES for (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide is O=C(NCc1cc(C(F)(F)F)cc(Br)c1F)[C@@](O)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide?
The InChIKey is USHFGOGPBYRMNY-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H11BrF7NO2/c18-12-7-11(16(20,21)22)6-9(13(12)19)8-26-14(27)15(28,17(23,24)25)10-4-2-1-3-5-10/h1-7,28H,8H2,(H,26,27)/t15-/m0/s1.
What are the key properties of (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide?
(2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide has a molecular weight of 474.17 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-bromo-2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3,3,3-trifluoro-2-hydroxy-2-phenylpropanamide is sourced from PubChem (CID 87848402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).