(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol

C21H22FNOS — CID 93164516

IUPAC(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol
SMILESO[C@@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C21H22FNOS/c22-19-10-8-18(9-11-19)14-23(16-21-7-4-12-25-21)15-20(24)13-17-5-2-1-3-6-17/h1-12,20,24H,13-16H2/t20-/m0/s1
InChIKeyLJEGPUZDNPDPNR-FQEVSTJZSA-N
MW355.48 g/mol
LogP4.49
Rot. Bonds8

About (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol

(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol (PubChem CID 93164516) has the molecular formula C21H22FNOS and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol
PubChem CID93164516
Molecular FormulaC21H22FNOS
Molecular Weight355.48 g/mol
Exact Mass355.14
IUPAC Name(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol
SMILESO[C@@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)Cc1cccs1
InChIInChI=1S/C21H22FNOS/c22-19-10-8-18(9-11-19)14-23(16-21-7-4-12-25-21)15-20(24)13-17-5-2-1-3-6-17/h1-12,20,24H,13-16H2/t20-/m0/s1
InChIKeyLJEGPUZDNPDPNR-FQEVSTJZSA-N
XLogP4.49
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol?
The IUPAC name of (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol (CID 93164516) is (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol.
What is the SMILES notation for (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol?
The canonical SMILES for (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol is O[C@@H](Cc1ccccc1)CN(Cc1ccc(F)cc1)Cc1cccs1.
What is the InChIKey of (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol?
The InChIKey is LJEGPUZDNPDPNR-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H22FNOS/c22-19-10-8-18(9-11-19)14-23(16-21-7-4-12-25-21)15-20(24)13-17-5-2-1-3-6-17/h1-12,20,24H,13-16H2/t20-/m0/s1.
What are the key properties of (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol?
(2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol has a molecular weight of 355.48 g/mol, XLogP of 4.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4-fluorophenyl)methyl-(thiophen-2-ylmethyl)amino]-3-phenylpropan-2-ol is sourced from PubChem (CID 93164516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).