(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one

C23H25F6NO2 — CID 86685860

IUPAC(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
SMILESCc1ccc(C(=O)C[C@](N)(c2ccc(OCCCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C23H25F6NO2/c1-16-5-7-17(8-6-16)20(31)15-21(30,23(27,28)29)18-9-11-19(12-10-18)32-14-4-2-3-13-22(24,25)26/h5-12H,2-4,13-15,30H2,1H3/t21-/m0/s1
InChIKeyPCVGKUQQJPUHES-NRFANRHFSA-N
MW461.45 g/mol
LogP6.49
Rot. Bonds10

About (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one

(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one (PubChem CID 86685860) has the molecular formula C23H25F6NO2 and a molecular weight of 461.45 g/mol. Its IUPAC name is (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
PubChem CID86685860
Molecular FormulaC23H25F6NO2
Molecular Weight461.45 g/mol
Exact Mass461.18
IUPAC Name(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
SMILESCc1ccc(C(=O)C[C@](N)(c2ccc(OCCCCCC(F)(F)F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C23H25F6NO2/c1-16-5-7-17(8-6-16)20(31)15-21(30,23(27,28)29)18-9-11-19(12-10-18)32-14-4-2-3-13-22(24,25)26/h5-12H,2-4,13-15,30H2,1H3/t21-/m0/s1
InChIKeyPCVGKUQQJPUHES-NRFANRHFSA-N
XLogP6.49
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.45
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
CID 90304704
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 163520243
2-phenoxy-N-[(2S)-1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]acetamide
CID 86685890
N'-(4-methoxyphenyl)-N'-[1,1,1-trifluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propanediamide
CID 155613100
N-hydroxy-4-(11,11,11-trifluoroundecoxy)benzamide
CID 162621629
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
ethyl 3-[4-[2-[4-(5,5,5-trifluoropentoxy)phenyl]acetyl]phenyl]prop-2-enoate
CID 76774089
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
2-methyl-N-[1,1,1,3,3-pentafluoro-4-(4-methylphenyl)-4-oxo-2-[4-(4,4,4-trifluorobutoxy)phenyl]butan-2-yl]propane-2-sulfinamide
CID 86685885
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The IUPAC name of (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one (CID 86685860) is (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one.
What is the SMILES notation for (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The canonical SMILES for (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one is Cc1ccc(C(=O)C[C@](N)(c2ccc(OCCCCCC(F)(F)F)cc2)C(F)(F)F)cc1.
What is the InChIKey of (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
The InChIKey is PCVGKUQQJPUHES-NRFANRHFSA-N. The full InChI is InChI=1S/C23H25F6NO2/c1-16-5-7-17(8-6-16)20(31)15-21(30,23(27,28)29)18-9-11-19(12-10-18)32-14-4-2-3-13-22(24,25)26/h5-12H,2-4,13-15,30H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one?
(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one has a molecular weight of 461.45 g/mol, XLogP of 6.49, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one is sourced from PubChem (CID 86685860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).