4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid

C19H20F3NO3 — CID 91023968

IUPAC4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid
SMILESCC(NC(C(OCc1ccccc1)C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3NO3/c1-13(15-10-6-3-7-11-15)23-17(19(20,21)22)16(18(24)25)26-12-14-8-4-2-5-9-14/h2-11,13,16-17,23H,12H2,1H3,(H,24,25)
InChIKeyJGIFYOXPRUUXTQ-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.94
Rot. Bonds8

About 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid

4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid (PubChem CID 91023968) has the molecular formula C19H20F3NO3 and a molecular weight of 367.37 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid
PubChem CID91023968
Molecular FormulaC19H20F3NO3
Molecular Weight367.37 g/mol
Exact Mass367.14
IUPAC Name4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid
SMILESCC(NC(C(OCc1ccccc1)C(=O)O)C(F)(F)F)c1ccccc1
InChIInChI=1S/C19H20F3NO3/c1-13(15-10-6-3-7-11-15)23-17(19(20,21)22)16(18(24)25)26-12-14-8-4-2-5-9-14/h2-11,13,16-17,23H,12H2,1H3,(H,24,25)
InChIKeyJGIFYOXPRUUXTQ-UHFFFAOYSA-N
XLogP3.94
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Fluorophenyl)methylamino]-3-[(4-methylphenyl)-phenylmethoxy]propan-2-ol;oxalic acid
CID 16249339
(2R,3S)-3-phenyl-2-phenylmethoxy-3-(propan-2-ylamino)propan-1-ol
CID 44583422
(2R,3S)-3-(4-methylphenyl)-3-(2-methylpropylamino)-2-phenylmethoxypropan-1-ol
CID 44583423
(2R,3S)-3-[[(2S)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 171343608
(2R,3S)-3-[[(2R)-2-methoxy-2-phenylacetyl]amino]-2-methyl-3-(4-methylphenyl)propanoic acid
CID 171356923
methyl (2R,3R)-4,4,4-trifluoro-3-[[(1S)-1-phenylethyl]amino]-2-phenylmethoxybutanoate
CID 10809857
Methyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-(2-phenylpiperidin-3-yl)oxyacetate
CID 22915655
benzyl (2S)-4,4,4-trifluoro-2-[[(1R)-1-phenylethyl]amino]-3-(trifluoromethyl)butanoate;hydrochloride
CID 87593028
ethyl (2R,3S)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 12174481
ethyl (2R,3R)-3-(benzylamino)-3-(4-fluorophenyl)-2-hydroxypropanoate
CID 101428408
methyl (2R,3S)-3-amino-3-(4-fluorophenyl)-2-phenylmethoxypropanoate
CID 134960113
Ethyl 4-[(benzhydrylamino)methyl]-4-phenyl-2-(trifluoromethyl)-1,3-dioxolane-2-carboxylate
CID 178250615

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid (CID 91023968) is 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid is CC(NC(C(OCc1ccccc1)C(=O)O)C(F)(F)F)c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid?
The InChIKey is JGIFYOXPRUUXTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3/c1-13(15-10-6-3-7-11-15)23-17(19(20,21)22)16(18(24)25)26-12-14-8-4-2-5-9-14/h2-11,13,16-17,23H,12H2,1H3,(H,24,25).
What are the key properties of 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid?
4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid has a molecular weight of 367.37 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(1-phenylethylamino)-2-phenylmethoxybutanoic acid is sourced from PubChem (CID 91023968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).