N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

C13H16F3NO3S — CID 43429887

IUPACN-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccccc1S(=O)(=O)C(F)(F)F)C1CCCO1
InChIInChI=1S/C13H16F3NO3S/c1-9(11-6-4-8-20-11)17-10-5-2-3-7-12(10)21(18,19)13(14,15)16/h2-3,5,7,9,11,17H,4,6,8H2,1H3
InChIKeyARAYPFKNSNIBFK-UHFFFAOYSA-N
MW323.34 g/mol
LogP2.96
Rot. Bonds4

About N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline

N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (PubChem CID 43429887) has the molecular formula C13H16F3NO3S and a molecular weight of 323.34 g/mol. Its IUPAC name is N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
PubChem CID43429887
Molecular FormulaC13H16F3NO3S
Molecular Weight323.34 g/mol
Exact Mass323.08
IUPAC NameN-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline
SMILESCC(Nc1ccccc1S(=O)(=O)C(F)(F)F)C1CCCO1
InChIInChI=1S/C13H16F3NO3S/c1-9(11-6-4-8-20-11)17-10-5-2-3-7-12(10)21(18,19)13(14,15)16/h2-3,5,7,9,11,17H,4,6,8H2,1H3
InChIKeyARAYPFKNSNIBFK-UHFFFAOYSA-N
XLogP2.96
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.34
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,4-bis(methylsulfonyl)-N-(oxolan-2-ylmethyl)aniline
CID 45800913
2,4-bis(methylsulfonyl)-N-[2-(oxolan-2-yl)ethyl]aniline
CID 51087479
3-Methylsulfonyl-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 53548366
2-methylsulfonyl-N-[(2-propan-2-yloxolan-3-yl)methyl]aniline
CID 71977936
N-(4-methoxycyclohexyl)-4-(trifluoromethylsulfonyl)aniline
CID 146532141
2-(3-fluoro-2-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 22305344
2-(difluoromethylsulfanyl)-N-(oxolan-2-ylmethyl)aniline
CID 43179677
4-(difluoromethylsulfonyl)-N-(1-methoxypropan-2-yl)aniline
CID 43383563
2-(difluoromethylsulfonyl)-N-(1-methoxypropan-2-yl)aniline
CID 43383577
2-(difluoromethylsulfonyl)-N-(3-methoxypropyl)aniline
CID 43383583
2-(difluoromethylsulfanyl)-N-(oxan-2-ylmethyl)aniline
CID 43403549
4-[2-(Trifluoromethylsulfonyl)anilino]cyclohexan-1-ol
CID 43415386

Frequently Asked Questions

What is the IUPAC name of N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline (CID 43429887) is N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is CC(Nc1ccccc1S(=O)(=O)C(F)(F)F)C1CCCO1.
What is the InChIKey of N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is ARAYPFKNSNIBFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO3S/c1-9(11-6-4-8-20-11)17-10-5-2-3-7-12(10)21(18,19)13(14,15)16/h2-3,5,7,9,11,17H,4,6,8H2,1H3.
What are the key properties of N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline?
N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 323.34 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(oxolan-2-yl)ethyl]-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 43429887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).