N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline

C19H20F3NO3S — CID 133413514

IUPACN-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NC(CC2CCOC2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)27(24,25)17-8-6-16(7-9-17)23-18(12-14-10-11-26-13-14)15-4-2-1-3-5-15/h1-9,14,18,23H,10-13H2
InChIKeyGMAZNDIJDGNKFY-UHFFFAOYSA-N
MW399.43 g/mol
LogP4.56
Rot. Bonds6

About N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline

N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline (PubChem CID 133413514) has the molecular formula C19H20F3NO3S and a molecular weight of 399.43 g/mol. Its IUPAC name is N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline
PubChem CID133413514
Molecular FormulaC19H20F3NO3S
Molecular Weight399.43 g/mol
Exact Mass399.11
IUPAC NameN-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NC(CC2CCOC2)c2ccccc2)cc1)C(F)(F)F
InChIInChI=1S/C19H20F3NO3S/c20-19(21,22)27(24,25)17-8-6-16(7-9-17)23-18(12-14-10-11-26-13-14)15-4-2-1-3-5-15/h1-9,14,18,23H,10-13H2
InChIKeyGMAZNDIJDGNKFY-UHFFFAOYSA-N
XLogP4.56
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-nitro-N-[2-(oxolan-3-yl)-1-phenylethyl]aniline
CID 133413500
N-[2-(oxolan-3-yl)-1-phenylethyl]-2-pyridin-2-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 133413468
3-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 126802466
(3S)-3-[[(1S)-2-[(3R)-oxolan-3-yl]-1-phenylethyl]amino]pyrrolidin-2-one
CID 124829415
(2S)-2-[[(1S)-2-[(3R)-oxolan-3-yl]-1-phenylethyl]amino]-N-phenylpropanamide
CID 124624923
N-[2-(oxolan-3-yl)-1-phenylethyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
CID 133413517
1-[2-(oxolan-3-yl)-1-phenylethyl]-3-pyridin-3-ylurea
CID 166181225
1-(3,4-difluorophenyl)-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]ethanol
CID 109395452
N-[2-(oxolan-3-yl)-1-phenylethyl]-1,3-benzoxazol-2-amine
CID 133413518
2-fluoro-6-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413488
5-nitro-2-[[2-(oxolan-3-yl)-1-phenylethyl]amino]benzonitrile
CID 133413534
(1R)-2-[(3R)-oxolan-3-yl]-1-phenyl-N-(pyridin-2-ylmethyl)ethanamine
CID 97241292

Frequently Asked Questions

What is the IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline (CID 133413514) is N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NC(CC2CCOC2)c2ccccc2)cc1)C(F)(F)F.
What is the InChIKey of N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is GMAZNDIJDGNKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO3S/c20-19(21,22)27(24,25)17-8-6-16(7-9-17)23-18(12-14-10-11-26-13-14)15-4-2-1-3-5-15/h1-9,14,18,23H,10-13H2.
What are the key properties of N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline?
N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 399.43 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(oxolan-3-yl)-1-phenylethyl]-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 133413514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).