1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane

C16H22FNO2 — CID 164569804

IUPAC1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane
SMILESC=C(N)C1(c2ccc3c(c2)OC(C)(F)O3)CC1.CCC
InChIInChI=1S/C13H14FNO2.C3H8/c1-8(15)13(5-6-13)9-3-4-10-11(7-9)17-12(2,14)16-10;1-3-2/h3-4,7H,1,5-6,15H2,2H3;3H2,1-2H3
InChIKeyRMQCHPLLLNAESC-UHFFFAOYSA-N
MW279.36 g/mol
LogP4.02
Rot. Bonds2

About 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane

1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane (PubChem CID 164569804) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane.

Molecular Properties

Compound Name1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane
PubChem CID164569804
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane
SMILESC=C(N)C1(c2ccc3c(c2)OC(C)(F)O3)CC1.CCC
InChIInChI=1S/C13H14FNO2.C3H8/c1-8(15)13(5-6-13)9-3-4-10-11(7-9)17-12(2,14)16-10;1-3-2/h3-4,7H,1,5-6,15H2,2H3;3H2,1-2H3
InChIKeyRMQCHPLLLNAESC-UHFFFAOYSA-N
XLogP4.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-iodoethanone
CID 88899532
2-fluoro-2-methyl-1,3-benzodioxol-5-ol
CID 122451471
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(3Z,5Z)-5-methylhepta-1,3,5-trien-2-yl]cyclopropane-1-carboxamide
CID 145380655
[1-(2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropyl]methanamine
CID 117312500
[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]methanol
CID 116989014
6-chloro-N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-4,5-dimethylpyridin-2-amine
CID 89228843
N-[1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethenyl]-2-(1-methylcyclopropyl)-1H-indol-5-amine
CID 118328223
ethane;2-fluoro-2-methyl-5-propan-2-yl-1,3-benzodioxole
CID 145165904
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopentan-1-amine
CID 117354591
1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonitrile;1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
CID 69117095
2-[1-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)cyclopropyl]acetic acid
CID 117491421
1-[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropyl]-2-[3-(4-ethylsulfonylphenyl)phenyl]ethanone
CID 146969296

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane?
The IUPAC name of 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane (CID 164569804) is 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane.
What is the SMILES notation for 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane?
The canonical SMILES for 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane is C=C(N)C1(c2ccc3c(c2)OC(C)(F)O3)CC1.CCC.
What is the InChIKey of 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane?
The InChIKey is RMQCHPLLLNAESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2.C3H8/c1-8(15)13(5-6-13)9-3-4-10-11(7-9)17-12(2,14)16-10;1-3-2/h3-4,7H,1,5-6,15H2,2H3;3H2,1-2H3.
What are the key properties of 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane?
1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane has a molecular weight of 279.36 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-fluoro-2-methyl-1,3-benzodioxol-5-yl)cyclopropyl]ethenamine;propane is sourced from PubChem (CID 164569804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).