N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine

C12H14F3NOS — CID 55201542

IUPACN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine
SMILESFC(F)(F)CSc1ccccc1NC1CCOC1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2
InChIKeyLEIBHTMBFSRYJG-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.54
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine

N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine (PubChem CID 55201542) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine
PubChem CID55201542
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC NameN-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine
SMILESFC(F)(F)CSc1ccccc1NC1CCOC1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2
InChIKeyLEIBHTMBFSRYJG-UHFFFAOYSA-N
XLogP3.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine?
The IUPAC name of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine (CID 55201542) is N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine is FC(F)(F)CSc1ccccc1NC1CCOC1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine?
The InChIKey is LEIBHTMBFSRYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)8-18-11-4-2-1-3-10(11)16-9-5-6-17-7-9/h1-4,9,16H,5-8H2.
What are the key properties of N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine?
N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine has a molecular weight of 277.31 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]oxolan-3-amine is sourced from PubChem (CID 55201542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).