(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine

C27H25F4NO — CID 90073749

IUPAC(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
SMILESC[C@@H]([C@@H]1CC=C(c2ccc(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H25F4NO/c1-19(32(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21)25-14-15-26(33-25)22-12-13-23(24(28)16-22)27(29,30)31/h2-13,15-16,19,25H,14,17-18H2,1H3/t19-,25-/m0/s1
InChIKeyHFOFURUJFRKOMR-DFBJGRDBSA-N
MW455.50 g/mol
LogP7.07
Rot. Bonds7

About (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine

(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine (PubChem CID 90073749) has the molecular formula C27H25F4NO and a molecular weight of 455.50 g/mol. Its IUPAC name is (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
PubChem CID90073749
Molecular FormulaC27H25F4NO
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine
SMILESC[C@@H]([C@@H]1CC=C(c2ccc(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H25F4NO/c1-19(32(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21)25-14-15-26(33-25)22-12-13-23(24(28)16-22)27(29,30)31/h2-13,15-16,19,25H,14,17-18H2,1H3/t19-,25-/m0/s1
InChIKeyHFOFURUJFRKOMR-DFBJGRDBSA-N
XLogP7.07
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.50
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The IUPAC name of (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine (CID 90073749) is (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine.
What is the SMILES notation for (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The canonical SMILES for (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine is C[C@@H]([C@@H]1CC=C(c2ccc(C(F)(F)F)c(F)c2)O1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
The InChIKey is HFOFURUJFRKOMR-DFBJGRDBSA-N. The full InChI is InChI=1S/C27H25F4NO/c1-19(32(17-20-8-4-2-5-9-20)18-21-10-6-3-7-11-21)25-14-15-26(33-25)22-12-13-23(24(28)16-22)27(29,30)31/h2-13,15-16,19,25H,14,17-18H2,1H3/t19-,25-/m0/s1.
What are the key properties of (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine?
(1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine has a molecular weight of 455.50 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N,N-dibenzyl-1-[(2S)-5-[3-fluoro-4-(trifluoromethyl)phenyl]-2,3-dihydrofuran-2-yl]ethanamine is sourced from PubChem (CID 90073749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).