[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine

C13H18FNO2 — CID 84701271

IUPAC[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
SMILESCC(C)(F)c1cc2c(cc1CN)OCCCO2
InChIInChI=1S/C13H18FNO2/c1-13(2,14)10-7-12-11(6-9(10)8-15)16-4-3-5-17-12/h6-7H,3-5,8,15H2,1-2H3
InChIKeyQZJDWRDWGYXKSB-UHFFFAOYSA-N
MW239.29 g/mol
LogP2.51
Rot. Bonds2

About [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine

[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine (PubChem CID 84701271) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine.

Molecular Properties

Compound Name[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
PubChem CID84701271
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine
SMILESCC(C)(F)c1cc2c(cc1CN)OCCCO2
InChIInChI=1S/C13H18FNO2/c1-13(2,14)10-7-12-11(6-9(10)8-15)16-4-3-5-17-12/h6-7H,3-5,8,15H2,1-2H3
InChIKeyQZJDWRDWGYXKSB-UHFFFAOYSA-N
XLogP2.51
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanamine
CID 117386152
O-[2-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethyl]hydroxylamine
CID 117391049
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
1-[[7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methyl]cyclopropan-1-amine
CID 117463429
[1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]cyclopentyl]methanamine
CID 117496246
[1-[6-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-7-yl]cyclohexyl]methanamine
CID 117492418
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-2-methylpropan-1-ol
CID 117461744
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-(8-ethyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-ol
CID 117379576

Frequently Asked Questions

What is the IUPAC name of [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine?
The IUPAC name of [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine (CID 84701271) is [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine.
What is the SMILES notation for [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine?
The canonical SMILES for [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine is CC(C)(F)c1cc2c(cc1CN)OCCCO2.
What is the InChIKey of [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine?
The InChIKey is QZJDWRDWGYXKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(2,14)10-7-12-11(6-9(10)8-15)16-4-3-5-17-12/h6-7H,3-5,8,15H2,1-2H3.
What are the key properties of [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine?
[7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine has a molecular weight of 239.29 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-fluoropropan-2-yl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]methanamine is sourced from PubChem (CID 84701271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).