1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine

C14H18FNO2 — CID 117381299

IUPAC1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
SMILESCC(F)c1cc2c(c(C3(C(C)N)CC3)c1)OCO2
InChIInChI=1S/C14H18FNO2/c1-8(15)10-5-11(14(3-4-14)9(2)16)13-12(6-10)17-7-18-13/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyROTKKUXDVOKRQP-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.82
Rot. Bonds3

About 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine

1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine (PubChem CID 117381299) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine.

Molecular Properties

Compound Name1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
PubChem CID117381299
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine
SMILESCC(F)c1cc2c(c(C3(C(C)N)CC3)c1)OCO2
InChIInChI=1S/C14H18FNO2/c1-8(15)10-5-11(14(3-4-14)9(2)16)13-12(6-10)17-7-18-13/h5-6,8-9H,3-4,7,16H2,1-2H3
InChIKeyROTKKUXDVOKRQP-UHFFFAOYSA-N
XLogP2.82
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
1-[1-(7-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117319411
4-[1-(1-aminoethyl)cyclopropyl]-6-fluoro-1,3-benzodioxol-5-ol
CID 117350352
1-[1-(4-bromo-6-fluoro-1,3-benzodioxol-5-yl)cyclopropyl]ethanamine
CID 117486152
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
1-[1-[5-(1-fluoroethyl)-2,3-dimethoxyphenyl]cyclopropyl]ethanamine
CID 117422055
2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]acetonitrile
CID 84779364
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
1-[1-(6-bromo-5-methyl-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117480231
[1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]cyclopentyl]methanamine
CID 117426300
1-[1-(5-fluoro-1,3-benzodioxol-4-yl)cyclopropyl]ethanamine
CID 117319414

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine?
The IUPAC name of 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine (CID 117381299) is 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine.
What is the SMILES notation for 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine?
The canonical SMILES for 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine is CC(F)c1cc2c(c(C3(C(C)N)CC3)c1)OCO2.
What is the InChIKey of 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine?
The InChIKey is ROTKKUXDVOKRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-8(15)10-5-11(14(3-4-14)9(2)16)13-12(6-10)17-7-18-13/h5-6,8-9H,3-4,7,16H2,1-2H3.
What are the key properties of 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine?
1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine has a molecular weight of 251.30 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]ethanamine is sourced from PubChem (CID 117381299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).