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

C15H19F4NOS — CID 91222337

IUPAC(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCC1CC1)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H19F4NOS/c16-12-5-3-11(4-6-12)14(15(17,18)19)20-13(7-21)9-22-8-10-1-2-10/h3-6,10,13-14,20-21H,1-2,7-9H2/t13-,14?/m1/s1
InChIKeyVWRHWDYWWIRMPY-KWCCSABGSA-N
MW337.38 g/mol
LogP3.52
Rot. Bonds8

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

(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (PubChem CID 91222337) has the molecular formula C15H19F4NOS and a molecular weight of 337.38 g/mol. Its IUPAC name is (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.

Molecular Properties

Compound Name(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
PubChem CID91222337
Molecular FormulaC15H19F4NOS
Molecular Weight337.38 g/mol
Exact Mass337.11
IUPAC Name(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol
SMILESOC[C@H](CSCC1CC1)NC(c1ccc(F)cc1)C(F)(F)F
InChIInChI=1S/C15H19F4NOS/c16-12-5-3-11(4-6-12)14(15(17,18)19)20-13(7-21)9-22-8-10-1-2-10/h3-6,10,13-14,20-21H,1-2,7-9H2/t13-,14?/m1/s1
InChIKeyVWRHWDYWWIRMPY-KWCCSABGSA-N
XLogP3.52
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The IUPAC name of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol (CID 91222337) is (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol.
What is the SMILES notation for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The canonical SMILES for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is OC[C@H](CSCC1CC1)NC(c1ccc(F)cc1)C(F)(F)F.
What is the InChIKey of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
The InChIKey is VWRHWDYWWIRMPY-KWCCSABGSA-N. The full InChI is InChI=1S/C15H19F4NOS/c16-12-5-3-11(4-6-12)14(15(17,18)19)20-13(7-21)9-22-8-10-1-2-10/h3-6,10,13-14,20-21H,1-2,7-9H2/t13-,14?/m1/s1.
What are the key properties of (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol?
(2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol has a molecular weight of 337.38 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(cyclopropylmethylsulfanyl)-2-[[2,2,2-trifluoro-1-(4-fluorophenyl)ethyl]amino]propan-1-ol is sourced from PubChem (CID 91222337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).