8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride

C16H15ClF3NO3 — CID 177305511

IUPAC8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
SMILESCc1c(Oc2cccc(C(F)(F)F)c2)cc(N)c2c1OCCO2.Cl
InChIInChI=1S/C16H14F3NO3.ClH/c1-9-13(8-12(20)15-14(9)21-5-6-22-15)23-11-4-2-3-10(7-11)16(17,18)19;/h2-4,7-8H,5-6,20H2,1H3;1H
InChIKeyNWHKFGQPEQQSDE-UHFFFAOYSA-N
MW361.75 g/mol
LogP4.58
Rot. Bonds2

About 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride

8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride (PubChem CID 177305511) has the molecular formula C16H15ClF3NO3 and a molecular weight of 361.75 g/mol. Its IUPAC name is 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride.

Molecular Properties

Compound Name8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
PubChem CID177305511
Molecular FormulaC16H15ClF3NO3
Molecular Weight361.75 g/mol
Exact Mass361.07
IUPAC Name8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride
SMILESCc1c(Oc2cccc(C(F)(F)F)c2)cc(N)c2c1OCCO2.Cl
InChIInChI=1S/C16H14F3NO3.ClH/c1-9-13(8-12(20)15-14(9)21-5-6-22-15)23-11-4-2-3-10(7-11)16(17,18)19;/h2-4,7-8H,5-6,20H2,1H3;1H
InChIKeyNWHKFGQPEQQSDE-UHFFFAOYSA-N
XLogP4.58
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.75
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The IUPAC name of 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride (CID 177305511) is 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride.
What is the SMILES notation for 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The canonical SMILES for 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride is Cc1c(Oc2cccc(C(F)(F)F)c2)cc(N)c2c1OCCO2.Cl.
What is the InChIKey of 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
The InChIKey is NWHKFGQPEQQSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3.ClH/c1-9-13(8-12(20)15-14(9)21-5-6-22-15)23-11-4-2-3-10(7-11)16(17,18)19;/h2-4,7-8H,5-6,20H2,1H3;1H.
What are the key properties of 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride?
8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride has a molecular weight of 361.75 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-1,4-benzodioxin-5-amine;hydrochloride is sourced from PubChem (CID 177305511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).