N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

C16H14F3NO4S — CID 51114213

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2COc3ccccc3O2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)25(21,22)13-7-5-11(6-8-13)20-9-12-10-23-14-3-1-2-4-15(14)24-12/h1-8,12,20H,9-10H2
InChIKeyWMRGPNTXBFBURF-UHFFFAOYSA-N
MW373.35 g/mol
LogP3.23
Rot. Bonds4

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (PubChem CID 51114213) has the molecular formula C16H14F3NO4S and a molecular weight of 373.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
PubChem CID51114213
Molecular FormulaC16H14F3NO4S
Molecular Weight373.35 g/mol
Exact Mass373.06
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline
SMILESO=S(=O)(c1ccc(NCC2COc3ccccc3O2)cc1)C(F)(F)F
InChIInChI=1S/C16H14F3NO4S/c17-16(18,19)25(21,22)13-7-5-11(6-8-13)20-9-12-10-23-14-3-1-2-4-15(14)24-12/h1-8,12,20H,9-10H2
InChIKeyWMRGPNTXBFBURF-UHFFFAOYSA-N
XLogP3.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,2,2-trifluoroethanamine
CID 54892953
2-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
CID 79793283
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2,2,2-trifluoroethyl)urea
CID 47134289
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
(3S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4,4,4-trifluoro-3-hydroxy-3-methylbutanamide
CID 26006861
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)pyridine-2-carbonitrile
CID 133351946
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)pyrimidin-2-amine
CID 3403878
4-(trifluoromethylsulfonyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63226683
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline (CID 51114213) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is O=S(=O)(c1ccc(NCC2COc3ccccc3O2)cc1)C(F)(F)F.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
The InChIKey is WMRGPNTXBFBURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO4S/c17-16(18,19)25(21,22)13-7-5-11(6-8-13)20-9-12-10-23-14-3-1-2-4-15(14)24-12/h1-8,12,20H,9-10H2.
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline has a molecular weight of 373.35 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 51114213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).