(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine

C11H11ClFNO3 — CID 42624281

IUPAC(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine
SMILESNC/C=C(/F)COc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H11ClFNO3/c12-8-3-10-11(17-6-16-10)4-9(8)15-5-7(13)1-2-14/h1,3-4H,2,5-6,14H2/b7-1+
InChIKeyBOXYSNUGWHSBTH-LREOWRDNSA-N
MW259.66 g/mol
LogP2.26
Rot. Bonds4

About (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine

(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine (PubChem CID 42624281) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine
PubChem CID42624281
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine
SMILESNC/C=C(/F)COc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C11H11ClFNO3/c12-8-3-10-11(17-6-16-10)4-9(8)15-5-7(13)1-2-14/h1,3-4H,2,5-6,14H2/b7-1+
InChIKeyBOXYSNUGWHSBTH-LREOWRDNSA-N
XLogP2.26
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84693959
(E)-4-(2-chloro-4-methylsulfonylphenoxy)-3-fluorobut-2-en-1-amine
CID 42623112
6-(2,2,2-trifluoroethoxy)-1,3-benzodioxol-5-amine
CID 19431146
2-[(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)oxy]ethanamine
CID 84704111
2-[(6-fluoro-1,3-benzodioxol-5-yl)oxy]acetic acid
CID 84680135
5-chloro-2-[(6-chloro-1,3-benzodioxol-5-yl)oxymethyl]-6-methyl-1H-benzimidazole
CID 44589930
[6-(3-chloroprop-2-enoxy)-1,3-benzodioxol-5-yl]methanamine
CID 76912838
1-[[6-(aminomethyl)-1,3-benzodioxol-5-yl]oxy]-2-methylpropan-2-ol
CID 55012149
1,3-benzodioxol-5-yl 2-(2-chlorophenoxy)acetate
CID 8766455
(Z)-3-fluoro-4-[(6-methyl-3-pyridinyl)oxy]but-2-en-1-amine;dihydrochloride
CID 68772171
N-(1,3-benzodioxol-5-yl)-2-(2-chloro-4-fluorophenoxy)acetamide
CID 7916017
1,3-benzodioxole-5,6-diamine;dihydrate
CID 175096617

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine?
The IUPAC name of (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine (CID 42624281) is (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine is NC/C=C(/F)COc1cc2c(cc1Cl)OCO2.
What is the InChIKey of (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine?
The InChIKey is BOXYSNUGWHSBTH-LREOWRDNSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c12-8-3-10-11(17-6-16-10)4-9(8)15-5-7(13)1-2-14/h1,3-4H,2,5-6,14H2/b7-1+.
What are the key properties of (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine?
(E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine has a molecular weight of 259.66 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(6-chloro-1,3-benzodioxol-5-yl)oxy]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 42624281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).