(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one

C16H21BrFNO — CID 59670800

IUPAC(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO/c1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18/h5-7,10-11,14,19H,3-4,8-9H2,1-2H3/t14-/m1/s1
InChIKeyVRUMZYAYFZYTIZ-CQSZACIVSA-N
MW342.25 g/mol
LogP3.90
Rot. Bonds7

About (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one

(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one (PubChem CID 59670800) has the molecular formula C16H21BrFNO and a molecular weight of 342.25 g/mol. Its IUPAC name is (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one.

Molecular Properties

Compound Name(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one
PubChem CID59670800
Molecular FormulaC16H21BrFNO
Molecular Weight342.25 g/mol
Exact Mass341.08
IUPAC Name(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one
SMILESCC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO/c1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18/h5-7,10-11,14,19H,3-4,8-9H2,1-2H3/t14-/m1/s1
InChIKeyVRUMZYAYFZYTIZ-CQSZACIVSA-N
XLogP3.90
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.25
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one?
The IUPAC name of (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one (CID 59670800) is (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one.
What is the SMILES notation for (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one?
The canonical SMILES for (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one is CC(C)C(=O)[C@H](CNCC1CC1)c1ccc(Br)cc1F.
What is the InChIKey of (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one?
The InChIKey is VRUMZYAYFZYTIZ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H21BrFNO/c1-10(2)16(20)14(9-19-8-11-3-4-11)13-6-5-12(17)7-15(13)18/h5-7,10-11,14,19H,3-4,8-9H2,1-2H3/t14-/m1/s1.
What are the key properties of (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one?
(2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one has a molecular weight of 342.25 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-bromo-2-fluorophenyl)-1-(cyclopropylmethylamino)-4-methylpentan-3-one is sourced from PubChem (CID 59670800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).