N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline

C13H16F3NOS — CID 55066557

IUPACN-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCC1CCOCC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-12-4-2-1-3-11(12)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2
InChIKeyHLUHHSFGKXNBTI-UHFFFAOYSA-N
MW291.34 g/mol
LogP4.14
Rot. Bonds4

About N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline

N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline (PubChem CID 55066557) has the molecular formula C13H16F3NOS and a molecular weight of 291.34 g/mol. Its IUPAC name is N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound NameN-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
PubChem CID55066557
Molecular FormulaC13H16F3NOS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC NameN-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline
SMILESFC(F)(F)Sc1ccccc1NCC1CCOCC1
InChIInChI=1S/C13H16F3NOS/c14-13(15,16)19-12-4-2-1-3-11(12)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2
InChIKeyHLUHHSFGKXNBTI-UHFFFAOYSA-N
XLogP4.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline (CID 55066557) is N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline is FC(F)(F)Sc1ccccc1NCC1CCOCC1.
What is the InChIKey of N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is HLUHHSFGKXNBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NOS/c14-13(15,16)19-12-4-2-1-3-11(12)17-9-10-5-7-18-8-6-10/h1-4,10,17H,5-9H2.
What are the key properties of N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline?
N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 291.34 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-4-ylmethyl)-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 55066557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).