N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

C13H16F3NOS — CID 43691391

IUPACN-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESFC(F)(F)CSc1ccccc1NCC1CCOC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)9-19-12-4-2-1-3-11(12)17-7-10-5-6-18-8-10/h1-4,10,17H,5-9H2
InChIKeyMHHVPUFCYVQNIW-UHFFFAOYSA-N
MW291.34 g/mol
LogP3.79
Rot. Bonds5

About N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline

N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (PubChem CID 43691391) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
PubChem CID43691391
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
SMILESFC(F)(F)CSc1ccccc1NCC1CCOC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)9-19-12-4-2-1-3-11(12)17-7-10-5-6-18-8-10/h1-4,10,17H,5-9H2
InChIKeyMHHVPUFCYVQNIW-UHFFFAOYSA-N
XLogP3.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline (CID 43691391) is N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is FC(F)(F)CSc1ccccc1NCC1CCOC1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
The InChIKey is MHHVPUFCYVQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)9-19-12-4-2-1-3-11(12)17-7-10-5-6-18-8-10/h1-4,10,17H,5-9H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline?
N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline has a molecular weight of 291.34 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline is sourced from PubChem (CID 43691391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).