(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol

C18H18F5NOS — CID 68862460

IUPAC(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCc1ccc(F)cc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H18F5NOS/c19-14-5-1-12(2-6-14)10-26-11-16(9-25)24-17(18(21,22)23)13-3-7-15(20)8-4-13/h1-8,16-17,24-25H,9-11H2/t16-,17+/m1/s1
InChIKeyILUGCTIGYZFJCR-SJORKVTESA-N
MW391.41 g/mol
LogP4.45
Rot. Bonds8

About (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol

(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (PubChem CID 68862460) has the molecular formula C18H18F5NOS and a molecular weight of 391.41 g/mol. Its IUPAC name is (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
PubChem CID68862460
Molecular FormulaC18H18F5NOS
Molecular Weight391.41 g/mol
Exact Mass391.10
IUPAC Name(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCc1ccc(F)cc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C18H18F5NOS/c19-14-5-1-12(2-6-14)10-26-11-16(9-25)24-17(18(21,22)23)13-3-7-15(20)8-4-13/h1-8,16-17,24-25H,9-11H2/t16-,17+/m1/s1
InChIKeyILUGCTIGYZFJCR-SJORKVTESA-N
XLogP4.45
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The IUPAC name of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (CID 68862460) is (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.
What is the SMILES notation for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The canonical SMILES for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is OC[C@H](CSCc1ccc(F)cc1)N[C@@H](c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The InChIKey is ILUGCTIGYZFJCR-SJORKVTESA-N. The full InChI is InChI=1S/C18H18F5NOS/c19-14-5-1-12(2-6-14)10-26-11-16(9-25)24-17(18(21,22)23)13-3-7-15(20)8-4-13/h1-8,16-17,24-25H,9-11H2/t16-,17+/m1/s1.
What are the key properties of (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
(2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol has a molecular weight of 391.41 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[(4-fluorophenyl)methylsulfanyl]-2-[[(1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is sourced from PubChem (CID 68862460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).