(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one

C21H23F4NO2 — CID 90304704

IUPAC(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)C[C@@](N)(c2ccc(OCCCCF)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H23F4NO2/c1-15-4-6-16(7-5-15)19(27)14-20(26,21(23,24)25)17-8-10-18(11-9-17)28-13-3-2-12-22/h4-11H,2-3,12-14,26H2,1H3/t20-/m1/s1
InChIKeyGYTBYGWHSHZQBI-HXUWFJFHSA-N
MW397.41 g/mol
LogP5.11
Rot. Bonds9

About (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one

(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one (PubChem CID 90304704) has the molecular formula C21H23F4NO2 and a molecular weight of 397.41 g/mol. Its IUPAC name is (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one.

Molecular Properties

Compound Name(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
PubChem CID90304704
Molecular FormulaC21H23F4NO2
Molecular Weight397.41 g/mol
Exact Mass397.17
IUPAC Name(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one
SMILESCc1ccc(C(=O)C[C@@](N)(c2ccc(OCCCCF)cc2)C(F)(F)F)cc1
InChIInChI=1S/C21H23F4NO2/c1-15-4-6-16(7-5-15)19(27)14-20(26,21(23,24)25)17-8-10-18(11-9-17)28-13-3-2-12-22/h4-11H,2-3,12-14,26H2,1H3/t20-/m1/s1
InChIKeyGYTBYGWHSHZQBI-HXUWFJFHSA-N
XLogP5.11
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.41
LogP ≤ 55.11
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

(3S)-3-amino-4,4,4-trifluoro-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 86685860
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
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
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-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
2-amino-1-(4-butoxyphenyl)ethanone;hydrochloride
CID 173461436
1,1,1-trifluoro-7-(4-methylphenoxy)heptan-2-one
CID 58149715
4,4,4-trifluoro-3-hydroxy-3-methyl-1-(4-methylphenyl)butan-1-one
CID 11791463
(3S)-1-(4-methylphenyl)-3-[4-(6,6,6-trifluorohexoxy)phenyl]butan-1-one
CID 163520243
ethyl 2,2-difluoro-2-(4-propoxyphenyl)acetate
CID 55120663
1-(4-butoxyphenyl)-2-(4-methylphenyl)ethanone
CID 63527517
1-(4-pentoxyphenyl)ethanone;1,4-xylene
CID 142206673

Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one?
The IUPAC name of (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one (CID 90304704) is (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one.
What is the SMILES notation for (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one?
The canonical SMILES for (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one is Cc1ccc(C(=O)C[C@@](N)(c2ccc(OCCCCF)cc2)C(F)(F)F)cc1.
What is the InChIKey of (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one?
The InChIKey is GYTBYGWHSHZQBI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23F4NO2/c1-15-4-6-16(7-5-15)19(27)14-20(26,21(23,24)25)17-8-10-18(11-9-17)28-13-3-2-12-22/h4-11H,2-3,12-14,26H2,1H3/t20-/m1/s1.
What are the key properties of (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one?
(3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one has a molecular weight of 397.41 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-4,4,4-trifluoro-3-[4-(4-fluorobutoxy)phenyl]-1-(4-methylphenyl)butan-1-one is sourced from PubChem (CID 90304704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).