(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one

C14H20FNO2 — CID 172508597

IUPAC(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one
SMILESCCCCO[C@@H](C)C(=O)c1cc(C)c(F)cc1N
InChIInChI=1S/C14H20FNO2/c1-4-5-6-18-10(3)14(17)11-7-9(2)12(15)8-13(11)16/h7-8,10H,4-6,16H2,1-3H3/t10-/m0/s1
InChIKeyYDXIPZRWDOOLOD-JTQLQIEISA-N
MW253.32 g/mol
LogP3.10
Rot. Bonds6

About (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one

(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one (PubChem CID 172508597) has the molecular formula C14H20FNO2 and a molecular weight of 253.32 g/mol. Its IUPAC name is (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one.

Molecular Properties

Compound Name(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one
PubChem CID172508597
Molecular FormulaC14H20FNO2
Molecular Weight253.32 g/mol
Exact Mass253.15
IUPAC Name(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one
SMILESCCCCO[C@@H](C)C(=O)c1cc(C)c(F)cc1N
InChIInChI=1S/C14H20FNO2/c1-4-5-6-18-10(3)14(17)11-7-9(2)12(15)8-13(11)16/h7-8,10H,4-6,16H2,1-3H3/t10-/m0/s1
InChIKeyYDXIPZRWDOOLOD-JTQLQIEISA-N
XLogP3.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-2-pentoxypropan-1-one
CID 43801300
1-(3,4-difluorophenyl)-2-hexoxypropan-1-one
CID 43800697
N-(5-amino-2-fluorophenyl)-2-butoxypropanamide
CID 43267510
butyl 4-fluoro-3-methylbenzoate
CID 63297434
N-butyl-2-(3-fluoro-4-methylphenoxy)propanamide
CID 107171439
1-(2-amino-4-fluoro-5-methylphenyl)-5-bromopentan-1-one
CID 155242735
[5,9,10,15,16,20,21-heptakis[[(2S)-2-heptoxypropanoyl]oxy]-4-hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaenyl] (2S)-2-heptoxypropanoate
CID 177474993
2-(2-butoxyethoxy)-1-(4-chlorophenyl)propan-1-one
CID 43800190
2-amino-4,5-difluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 55135434
ethyl 2-nonoxypropanoate
CID 88680880
butyl 4-(3-fluoro-4-methylphenyl)-4-hydroxybutanoate
CID 63645344
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one?
The IUPAC name of (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one (CID 172508597) is (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one.
What is the SMILES notation for (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one?
The canonical SMILES for (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one is CCCCO[C@@H](C)C(=O)c1cc(C)c(F)cc1N.
What is the InChIKey of (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one?
The InChIKey is YDXIPZRWDOOLOD-JTQLQIEISA-N. The full InChI is InChI=1S/C14H20FNO2/c1-4-5-6-18-10(3)14(17)11-7-9(2)12(15)8-13(11)16/h7-8,10H,4-6,16H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one?
(2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one has a molecular weight of 253.32 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-amino-4-fluoro-5-methylphenyl)-2-butoxypropan-1-one is sourced from PubChem (CID 172508597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).