(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone

C17H18BrNO — CID 99717814

IUPAC(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
SMILESCCCCc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14/h5-12,16H,2-4H2,1H3/t16-/m0/s1
InChIKeyHMGLFAMMWPOLMG-INIZCTEOSA-N
MW332.24 g/mol
LogP4.74
Rot. Bonds6

About (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone

(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone (PubChem CID 99717814) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone.

Molecular Properties

Compound Name(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
PubChem CID99717814
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
SMILESCCCCc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1
InChIInChI=1S/C17H18BrNO/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14/h5-12,16H,2-4H2,1H3/t16-/m0/s1
InChIKeyHMGLFAMMWPOLMG-INIZCTEOSA-N
XLogP4.74
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282232
2-bromo-2-(4-butylphenyl)acetic acid
CID 122539824
(2R)-2-bromo-1-(3-ethylphenyl)-2-pyridin-4-ylethanone
CID 99717827
(2R)-2-bromo-1-(3,5-dimethylphenyl)-2-pyridin-4-ylethanone
CID 98749698
2-bromo-1-(3,4-dimethylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282327
2-(4-butylphenyl)-N-[phenyl(pyridin-4-yl)methyl]acetamide
CID 60521938
2-methyl-1-(4-octadecylphenyl)propan-1-one
CID 14770317
N-[(4-butylphenyl)-pyridin-4-ylmethyl]ethanamine
CID 43491200
1-[4-(4-pyridin-4-ylbutyl)phenyl]ethanone
CID 97356056
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
2,2-difluoro-1-(4-hexylphenyl)ethanone
CID 146007053
2-bromo-2-(4-methoxyphenyl)-1-pyridin-4-ylethanone;hydrobromide
CID 18510988

Frequently Asked Questions

What is the IUPAC name of (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone?
The IUPAC name of (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone (CID 99717814) is (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone.
What is the SMILES notation for (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone?
The canonical SMILES for (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone is CCCCc1ccc(C(=O)[C@@H](Br)c2ccncc2)cc1.
What is the InChIKey of (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone?
The InChIKey is HMGLFAMMWPOLMG-INIZCTEOSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-2-3-4-13-5-7-15(8-6-13)17(20)16(18)14-9-11-19-12-10-14/h5-12,16H,2-4H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone?
(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone has a molecular weight of 332.24 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone is sourced from PubChem (CID 99717814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).