8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H16F3NO2 — CID 142503918

IUPAC8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)11-3-5-12(6-4-11)23-13-7-8-14-15(21)2-1-9-22-16(14)10-13/h3-8,10,15H,1-2,9,21H2
InChIKeyCCGUOQORRFYNME-UHFFFAOYSA-N
MW323.31 g/mol
LogP4.67
Rot. Bonds2

About 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 142503918) has the molecular formula C17H16F3NO2 and a molecular weight of 323.31 g/mol. Its IUPAC name is 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID142503918
Molecular FormulaC17H16F3NO2
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESNC1CCCOc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21
InChIInChI=1S/C17H16F3NO2/c18-17(19,20)11-3-5-12(6-4-11)23-13-7-8-14-15(21)2-1-9-22-16(14)10-13/h3-8,10,15H,1-2,9,21H2
InChIKeyCCGUOQORRFYNME-UHFFFAOYSA-N
XLogP4.67
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-amine
CID 142503947
8-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-amine
CID 135373989
7-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43153234
(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669851
(5R)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 51669849
2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 15619698
6-phenoxy-3,4-dihydro-2H-chromen-4-amine
CID 43155037
N-[3-fluoro-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-2H-chromen-4-yl]prop-2-enamide
CID 135373717
4-chloro-7-(trifluoromethyl)-3,4-dihydro-2H-chromene
CID 89103867
7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410630
(5R)-7-bromo-8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 115410623
(4R)-6-(trifluoromethoxy)-3,4-dihydro-2H-chromen-4-amine;hydrochloride
CID 91844836

Frequently Asked Questions

What is the IUPAC name of 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 142503918) is 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is NC1CCCOc2cc(Oc3ccc(C(F)(F)F)cc3)ccc21.
What is the InChIKey of 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is CCGUOQORRFYNME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3NO2/c18-17(19,20)11-3-5-12(6-4-11)23-13-7-8-14-15(21)2-1-9-22-16(14)10-13/h3-8,10,15H,1-2,9,21H2.
What are the key properties of 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 323.31 g/mol, XLogP of 4.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(trifluoromethyl)phenoxy]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 142503918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).