N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide

C17H16BrF2NO2 — CID 59069362

IUPACN-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
SMILESCc1cc(Br)ccc1[C@@H](NC(=O)c1c(F)cccc1F)[C@H](C)O
InChIInChI=1S/C17H16BrF2NO2/c1-9-8-11(18)6-7-12(9)16(10(2)22)21-17(23)15-13(19)4-3-5-14(15)20/h3-8,10,16,22H,1-2H3,(H,21,23)/t10-,16-/m0/s1
InChIKeyZEUXXWDDGPXWNQ-QFYYESIMSA-N
MW384.22 g/mol
LogP3.89
Rot. Bonds4

About N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide

N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide (PubChem CID 59069362) has the molecular formula C17H16BrF2NO2 and a molecular weight of 384.22 g/mol. Its IUPAC name is N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide.

Molecular Properties

Compound NameN-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
PubChem CID59069362
Molecular FormulaC17H16BrF2NO2
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC NameN-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide
SMILESCc1cc(Br)ccc1[C@@H](NC(=O)c1c(F)cccc1F)[C@H](C)O
InChIInChI=1S/C17H16BrF2NO2/c1-9-8-11(18)6-7-12(9)16(10(2)22)21-17(23)15-13(19)4-3-5-14(15)20/h3-8,10,16,22H,1-2H3,(H,21,23)/t10-,16-/m0/s1
InChIKeyZEUXXWDDGPXWNQ-QFYYESIMSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide?
The IUPAC name of N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide (CID 59069362) is N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide.
What is the SMILES notation for N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide?
The canonical SMILES for N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide is Cc1cc(Br)ccc1[C@@H](NC(=O)c1c(F)cccc1F)[C@H](C)O.
What is the InChIKey of N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide?
The InChIKey is ZEUXXWDDGPXWNQ-QFYYESIMSA-N. The full InChI is InChI=1S/C17H16BrF2NO2/c1-9-8-11(18)6-7-12(9)16(10(2)22)21-17(23)15-13(19)4-3-5-14(15)20/h3-8,10,16,22H,1-2H3,(H,21,23)/t10-,16-/m0/s1.
What are the key properties of N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide?
N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide has a molecular weight of 384.22 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1-(4-bromo-2-methylphenyl)-2-hydroxypropyl]-2,6-difluorobenzamide is sourced from PubChem (CID 59069362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).