N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline

C12H14F3NOS — CID 43676739

IUPACN-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCC1CCOC1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)18-11-4-2-1-3-10(11)16-7-9-5-6-17-8-9/h1-4,9,16H,5-8H2
InChIKeyCTVHAJZZZJSXTG-UHFFFAOYSA-N
MW277.31 g/mol
LogP3.75
Rot. Bonds4

About N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline

N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 43676739) has the molecular formula C12H14F3NOS and a molecular weight of 277.31 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID43676739
Molecular FormulaC12H14F3NOS
Molecular Weight277.31 g/mol
Exact Mass277.07
IUPAC NameN-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCC1CCOC1
InChIInChI=1S/C12H14F3NOS/c13-12(14,15)18-11-4-2-1-3-10(11)16-7-9-5-6-17-8-9/h1-4,9,16H,5-8H2
InChIKeyCTVHAJZZZJSXTG-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline (CID 43676739) is N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccccc1NCC1CCOC1.
What is the InChIKey of N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is CTVHAJZZZJSXTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NOS/c13-12(14,15)18-11-4-2-1-3-10(11)16-7-9-5-6-17-8-9/h1-4,9,16H,5-8H2.
What are the key properties of N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
N-(oxolan-3-ylmethyl)-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 277.31 g/mol, XLogP of 3.75, 4 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-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 43676739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).