2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

C17H25FN2 — CID 114872179

IUPAC2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCCC(c1cccc(F)c1)N1CC2CCCC(N)C2C1
InChIInChI=1S/C17H25FN2/c1-2-17(12-5-3-7-14(18)9-12)20-10-13-6-4-8-16(19)15(13)11-20/h3,5,7,9,13,15-17H,2,4,6,8,10-11,19H2,1H3
InChIKeyBVSSAUAQCXSJEN-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.34
Rot. Bonds3

About 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine

2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (PubChem CID 114872179) has the molecular formula C17H25FN2 and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.

Molecular Properties

Compound Name2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
PubChem CID114872179
Molecular FormulaC17H25FN2
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
SMILESCCC(c1cccc(F)c1)N1CC2CCCC(N)C2C1
InChIInChI=1S/C17H25FN2/c1-2-17(12-5-3-7-14(18)9-12)20-10-13-6-4-8-16(19)15(13)11-20/h3,5,7,9,13,15-17H,2,4,6,8,10-11,19H2,1H3
InChIKeyBVSSAUAQCXSJEN-UHFFFAOYSA-N
XLogP3.34
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The IUPAC name of 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine (CID 114872179) is 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine.
What is the SMILES notation for 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The canonical SMILES for 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is CCC(c1cccc(F)c1)N1CC2CCCC(N)C2C1.
What is the InChIKey of 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
The InChIKey is BVSSAUAQCXSJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2/c1-2-17(12-5-3-7-14(18)9-12)20-10-13-6-4-8-16(19)15(13)11-20/h3,5,7,9,13,15-17H,2,4,6,8,10-11,19H2,1H3.
What are the key properties of 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine?
2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine has a molecular weight of 276.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-fluorophenyl)propyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine is sourced from PubChem (CID 114872179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).