N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline

C23H20F3NO3 — CID 155087914

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccc3c(c2)OCCCO3)ccc1Oc1ccccc1
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)19-14-17(8-10-20(19)30-18-5-2-1-3-6-18)27-15-16-7-9-21-22(13-16)29-12-4-11-28-21/h1-3,5-10,13-14,27H,4,11-12,15H2
InChIKeyUGYZTODTWZLYOO-UHFFFAOYSA-N
MW415.41 g/mol
LogP6.27
Rot. Bonds5

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline (PubChem CID 155087914) has the molecular formula C23H20F3NO3 and a molecular weight of 415.41 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline
PubChem CID155087914
Molecular FormulaC23H20F3NO3
Molecular Weight415.41 g/mol
Exact Mass415.14
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2ccc3c(c2)OCCCO3)ccc1Oc1ccccc1
InChIInChI=1S/C23H20F3NO3/c24-23(25,26)19-14-17(8-10-20(19)30-18-5-2-1-3-6-18)27-15-16-7-9-21-22(13-16)29-12-4-11-28-21/h1-3,5-10,13-14,27H,4,11-12,15H2
InChIKeyUGYZTODTWZLYOO-UHFFFAOYSA-N
XLogP6.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.41
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-phenoxyethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 60680266
phenyl N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)carbamate
CID 110780538
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-fluoro-3-methoxyaniline
CID 114838369
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-phenoxybenzamide
CID 27761128
N-[[4-(dimethylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 43823690
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-fluoro-4-methylaniline
CID 28617768
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-iodoaniline
CID 28975647
1-cyclopropyl-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)methanamine
CID 60870105
3-chloro-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-fluoroaniline
CID 60868787
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine
CID 56866225
2-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)benzene-1,2-diamine
CID 115124436
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838129

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline (CID 155087914) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2ccc3c(c2)OCCCO3)ccc1Oc1ccccc1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline?
The InChIKey is UGYZTODTWZLYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3/c24-23(25,26)19-14-17(8-10-20(19)30-18-5-2-1-3-6-18)27-15-16-7-9-21-22(13-16)29-12-4-11-28-21/h1-3,5-10,13-14,27H,4,11-12,15H2.
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline has a molecular weight of 415.41 g/mol, XLogP of 6.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-4-phenoxy-3-(trifluoromethyl)aniline is sourced from PubChem (CID 155087914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).