(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol

C10H12F3NOS — CID 71050294

IUPAC(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c11-5-8(14)9(15)6-1-3-7(4-2-6)16-10(12)13/h1-4,8-10,15H,5,14H2/t8-,9-/m1/s1
InChIKeyITAFSJIESXWYQZ-RKDXNWHRSA-N
MW251.27 g/mol
LogP2.33
Rot. Bonds5

About (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol

(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol (PubChem CID 71050294) has the molecular formula C10H12F3NOS and a molecular weight of 251.27 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol
PubChem CID71050294
Molecular FormulaC10H12F3NOS
Molecular Weight251.27 g/mol
Exact Mass251.06
IUPAC Name(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol
SMILESN[C@H](CF)[C@H](O)c1ccc(SC(F)F)cc1
InChIInChI=1S/C10H12F3NOS/c11-5-8(14)9(15)6-1-3-7(4-2-6)16-10(12)13/h1-4,8-10,15H,5,14H2/t8-,9-/m1/s1
InChIKeyITAFSJIESXWYQZ-RKDXNWHRSA-N
XLogP2.33
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol?
The IUPAC name of (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol (CID 71050294) is (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol.
What is the SMILES notation for (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol?
The canonical SMILES for (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol is N[C@H](CF)[C@H](O)c1ccc(SC(F)F)cc1.
What is the InChIKey of (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol?
The InChIKey is ITAFSJIESXWYQZ-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H12F3NOS/c11-5-8(14)9(15)6-1-3-7(4-2-6)16-10(12)13/h1-4,8-10,15H,5,14H2/t8-,9-/m1/s1.
What are the key properties of (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol?
(1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol has a molecular weight of 251.27 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-[4-(difluoromethylsulfanyl)phenyl]-3-fluoropropan-1-ol is sourced from PubChem (CID 71050294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).