(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide

C17H17BrFNO — CID 11602729

IUPAC(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C17H17BrFNO/c1-2-15(12-6-4-3-5-7-12)17(21)20-11-13-10-14(18)8-9-16(13)19/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyVLNKNIFVOBPSMC-HNNXBMFYSA-N
MW350.23 g/mol
LogP4.40
Rot. Bonds5

About (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide

(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide (PubChem CID 11602729) has the molecular formula C17H17BrFNO and a molecular weight of 350.23 g/mol. Its IUPAC name is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide
PubChem CID11602729
Molecular FormulaC17H17BrFNO
Molecular Weight350.23 g/mol
Exact Mass349.05
IUPAC Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide
SMILESCC[C@H](C(=O)NCc1cc(Br)ccc1F)c1ccccc1
InChIInChI=1S/C17H17BrFNO/c1-2-15(12-6-4-3-5-7-12)17(21)20-11-13-10-14(18)8-9-16(13)19/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m0/s1
InChIKeyVLNKNIFVOBPSMC-HNNXBMFYSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.23
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 3118655
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CID 2057509
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CID 670038
3-bromo-N-(3-phenylpropyl)benzamide
CID 2169887
N-(1-Benzyl-piperidin-4-yl)-2-(3-bromo-phenyl)-acetamide
CID 10023073
2-(4-bromophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 821124
4-bromo-N-(4-phenylbutyl)benzamide
CID 2057443
N-[(4-methylphenyl)methyl]-2-phenylbutanamide
CID 2890018
4-bromo-N-(4-phenylbutan-2-yl)benzamide
CID 2903019
N-[2-(4-fluorophenyl)ethyl]-3-phenylbutanamide
CID 2914347
2-(3-Bromo-phenyl)-N-[1-(4-fluoro-benzyl)-piperidin-4-yl]-acetamide
CID 9887523
2-(3-Bromo-phenyl)-N-[1-(4-iodo-benzyl)-piperidin-4-yl]-acetamide
CID 9936242

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide?
The IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide (CID 11602729) is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide.
What is the SMILES notation for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide?
The canonical SMILES for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide is CC[C@H](C(=O)NCc1cc(Br)ccc1F)c1ccccc1.
What is the InChIKey of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide?
The InChIKey is VLNKNIFVOBPSMC-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17BrFNO/c1-2-15(12-6-4-3-5-7-12)17(21)20-11-13-10-14(18)8-9-16(13)19/h3-10,15H,2,11H2,1H3,(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide?
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide has a molecular weight of 350.23 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-phenylbutanamide is sourced from PubChem (CID 11602729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).