1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one

C13H17BrFNO — CID 115235320

IUPAC1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
SMILESCC(=O)CNCC(C)(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-9(17)7-16-8-13(2,3)11-6-10(14)4-5-12(11)15/h4-6,16H,7-8H2,1-3H3
InChIKeyNTNRIFXSEBPZRS-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.04
Rot. Bonds5

About 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one

1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one (PubChem CID 115235320) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one.

Molecular Properties

Compound Name1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
PubChem CID115235320
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one
SMILESCC(=O)CNCC(C)(C)c1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO/c1-9(17)7-16-8-13(2,3)11-6-10(14)4-5-12(11)15/h4-6,16H,7-8H2,1-3H3
InChIKeyNTNRIFXSEBPZRS-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropan-2-ol
CID 115137230
2-(5-bromo-2-fluorophenyl)-N-(bromomethyl)-2-methylpropan-1-amine
CID 115262615
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]acetaldehyde
CID 115223587
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,3-diamine
CID 115197606
2-[[2-(5-chloro-2-fluorophenyl)-2-methylpropyl]amino]acetamide
CID 115260376
3-N-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]propane-1,2,3-triamine
CID 115120210
N'-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]-2-methylbutane-1,4-diamine
CID 115203524
2-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]-2-methylpropanenitrile
CID 115129813
2-[[2-(2-fluorophenyl)-2-methylpropyl]amino]acetic acid
CID 115218193
3-[[2-(5-bromo-2-methylphenyl)-2-methylpropyl]amino]propanoic acid
CID 115218391
(4S)-4-(5-bromo-2-fluorophenyl)-5-[(S)-tert-butylsulfinyl]-3,3,4-trimethylpentan-2-one
CID 58082751
4-bromo-2-(4-bromo-2-methylpentan-2-yl)-1-fluorobenzene
CID 79739124

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one?
The IUPAC name of 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one (CID 115235320) is 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one.
What is the SMILES notation for 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one?
The canonical SMILES for 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one is CC(=O)CNCC(C)(C)c1cc(Br)ccc1F.
What is the InChIKey of 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one?
The InChIKey is NTNRIFXSEBPZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-9(17)7-16-8-13(2,3)11-6-10(14)4-5-12(11)15/h4-6,16H,7-8H2,1-3H3.
What are the key properties of 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one?
1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one has a molecular weight of 302.19 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]amino]propan-2-one is sourced from PubChem (CID 115235320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).