1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine

C13H17F2NO2 — CID 117396096

IUPAC1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
SMILESCC(N)Cc1cc(C(C)(F)F)cc2c1OCCO2
InChIInChI=1S/C13H17F2NO2/c1-8(16)5-9-6-10(13(2,14)15)7-11-12(9)18-4-3-17-11/h6-8H,3-5,16H2,1-2H3
InChIKeyUXSKYRJAEHWOOL-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.46
Rot. Bonds3

About 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine

1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine (PubChem CID 117396096) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine.

Molecular Properties

Compound Name1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
PubChem CID117396096
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine
SMILESCC(N)Cc1cc(C(C)(F)F)cc2c1OCCO2
InChIInChI=1S/C13H17F2NO2/c1-8(16)5-9-6-10(13(2,14)15)7-11-12(9)18-4-3-17-11/h6-8H,3-5,16H2,1-2H3
InChIKeyUXSKYRJAEHWOOL-UHFFFAOYSA-N
XLogP2.46
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-5-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)pentan-2-amine
CID 90210552
1-(5-bromo-6-fluoro-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117468288
1-[[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]methyl]cyclopropan-1-amine
CID 117417390
7-(2-aminopropyl)-5-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464914
1-(5-bromo-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-2-amine
CID 117461128
[1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropyl]methanamine
CID 117426267
3-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanal
CID 117383689
4-(7-tert-butyl-2,3-dihydro-1,4-benzodioxin-5-yl)butan-1-amine
CID 70645558
1-[7-(2-fluoropropan-2-yl)-2,3-dihydro-1,4-benzodioxin-5-yl]-N-methoxymethanamine
CID 117391054
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]cyclopropan-1-ol
CID 117393678
7-(2-aminopropyl)-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117298618
7-chloro-5-(2-methylpropyl)-2,3-dihydro-1,4-benzodioxine
CID 90860259

Frequently Asked Questions

What is the IUPAC name of 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine?
The IUPAC name of 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine (CID 117396096) is 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine.
What is the SMILES notation for 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine?
The canonical SMILES for 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine is CC(N)Cc1cc(C(C)(F)F)cc2c1OCCO2.
What is the InChIKey of 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine?
The InChIKey is UXSKYRJAEHWOOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8(16)5-9-6-10(13(2,14)15)7-11-12(9)18-4-3-17-11/h6-8H,3-5,16H2,1-2H3.
What are the key properties of 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine?
1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine has a molecular weight of 257.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propan-2-amine is sourced from PubChem (CID 117396096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).