(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide

C17H16Br2FNO — CID 24753291

IUPAC(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide
SMILESCC[C@H](C(=O)NCc1cc(Br)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C17H16Br2FNO/c1-2-15(11-4-3-5-13(18)8-11)17(22)21-10-12-9-14(19)6-7-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyGSMRHVCMOVAPHW-HNNXBMFYSA-N
MW429.13 g/mol
LogP5.16
Rot. Bonds5

About (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide

(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide (PubChem CID 24753291) has the molecular formula C17H16Br2FNO and a molecular weight of 429.13 g/mol. Its IUPAC name is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide.

Molecular Properties

Compound Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide
PubChem CID24753291
Molecular FormulaC17H16Br2FNO
Molecular Weight429.13 g/mol
Exact Mass426.96
IUPAC Name(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide
SMILESCC[C@H](C(=O)NCc1cc(Br)ccc1F)c1cccc(Br)c1
InChIInChI=1S/C17H16Br2FNO/c1-2-15(11-4-3-5-13(18)8-11)17(22)21-10-12-9-14(19)6-7-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1
InChIKeyGSMRHVCMOVAPHW-HNNXBMFYSA-N
XLogP5.16
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.13
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(5-bromo-2-fluorophenyl)methyl]-2-(hydroxymethyl)butanamide
CID 115186586
N-[(5-bromo-2-fluorophenyl)methyl]-2-chloro-2-phenylacetamide
CID 61298690
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]pentanamide
CID 61300631
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3-methylbutanamide
CID 61298886
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]hexanamide
CID 61301214
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methoxypropanamide
CID 106112585
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(5-bromo-2-fluorophenyl)methyl]-2,3-difluorobenzamide
CID 62650266
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
N-[(5-bromo-2-fluorophenyl)methyl]-3-(propanoylamino)benzamide
CID 55829981

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide?
The IUPAC name of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide (CID 24753291) is (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide.
What is the SMILES notation for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide?
The canonical SMILES for (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide is CC[C@H](C(=O)NCc1cc(Br)ccc1F)c1cccc(Br)c1.
What is the InChIKey of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide?
The InChIKey is GSMRHVCMOVAPHW-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16Br2FNO/c1-2-15(11-4-3-5-13(18)8-11)17(22)21-10-12-9-14(19)6-7-16(12)20/h3-9,15H,2,10H2,1H3,(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide?
(2S)-N-[(5-bromo-2-fluorophenyl)methyl]-2-(3-bromophenyl)butanamide has a molecular weight of 429.13 g/mol, XLogP of 5.16, 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-(3-bromophenyl)butanamide is sourced from PubChem (CID 24753291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).