N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

C12H14F3NO3S — CID 60964883

IUPACN-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)16-7-9-5-6-19-8-9/h1-4,9,16H,5-8H2
InChIKeyMCAWMAYKANQZJR-UHFFFAOYSA-N
MW309.31 g/mol
LogP2.43
Rot. Bonds4

About N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 60964883) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID60964883
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC NameN-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)16-7-9-5-6-19-8-9/h1-4,9,16H,5-8H2
InChIKeyMCAWMAYKANQZJR-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 60964883) is N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCC2CCOC2)cc1)C(F)(F)F.
What is the InChIKey of N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is MCAWMAYKANQZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20(17,18)11-3-1-10(2-4-11)16-7-9-5-6-19-8-9/h1-4,9,16H,5-8H2.
What are the key properties of N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 309.31 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxolan-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 60964883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).