[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine

C15H18F3NO2 — CID 117485431

IUPAC[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
SMILESNCC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCCC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)11-8-13-12(20-5-6-21-13)7-10(11)14(9-19)3-1-2-4-14/h7-8H,1-6,9,19H2
InChIKeyVMHVDZFIRZEZMS-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.25
Rot. Bonds2

About [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine

[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine (PubChem CID 117485431) has the molecular formula C15H18F3NO2 and a molecular weight of 301.31 g/mol. Its IUPAC name is [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine.

Molecular Properties

Compound Name[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
PubChem CID117485431
Molecular FormulaC15H18F3NO2
Molecular Weight301.31 g/mol
Exact Mass301.13
IUPAC Name[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine
SMILESNCC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCCC1
InChIInChI=1S/C15H18F3NO2/c16-15(17,18)11-8-13-12(20-5-6-21-13)7-10(11)14(9-19)3-1-2-4-14/h7-8H,1-6,9,19H2
InChIKeyVMHVDZFIRZEZMS-UHFFFAOYSA-N
XLogP3.25
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
[1-[7-(1-fluoroethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]cyclopentyl]methanamine
CID 117448091
7-[1-(aminomethyl)cyclobutyl]-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117342304
1-[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopropan-1-amine
CID 84810040
4-[1-(aminomethyl)cyclobutyl]-5-(trifluoromethyl)benzene-1,2-diol
CID 117406720
[1-[5-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-8-yl]cyclobutyl]methanamine
CID 117463419
[1-(7-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclobutyl]methanamine
CID 117496977
1-[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropyl]ethanamine
CID 117463445
[1-[8-(1-fluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-yl]cyclobutyl]methanamine
CID 117448115
[1-(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropyl]methanamine
CID 82493830
1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopropane-1-carboxylic acid
CID 117465469

Frequently Asked Questions

What is the IUPAC name of [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine?
The IUPAC name of [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine (CID 117485431) is [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine.
What is the SMILES notation for [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine?
The canonical SMILES for [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine is NCC1(c2cc3c(cc2C(F)(F)F)OCCO3)CCCC1.
What is the InChIKey of [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine?
The InChIKey is VMHVDZFIRZEZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO2/c16-15(17,18)11-8-13-12(20-5-6-21-13)7-10(11)14(9-19)3-1-2-4-14/h7-8H,1-6,9,19H2.
What are the key properties of [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine?
[1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine has a molecular weight of 301.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclopentyl]methanamine is sourced from PubChem (CID 117485431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).