(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine

C9H12FNO — CID 163777043

IUPAC(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine
SMILESNCC1C(F)=CC=C2OCCC21
InChIInChI=1S/C9H12FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h1-2,6-7H,3-5,11H2
InChIKeyMLJHZAALIVOUCW-UHFFFAOYSA-N
MW169.20 g/mol
LogP1.35
Rot. Bonds1

About (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine

(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine (PubChem CID 163777043) has the molecular formula C9H12FNO and a molecular weight of 169.20 g/mol. Its IUPAC name is (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine.

Molecular Properties

Compound Name(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine
PubChem CID163777043
Molecular FormulaC9H12FNO
Molecular Weight169.20 g/mol
Exact Mass169.09
IUPAC Name(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine
SMILESNCC1C(F)=CC=C2OCCC21
InChIInChI=1S/C9H12FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h1-2,6-7H,3-5,11H2
InChIKeyMLJHZAALIVOUCW-UHFFFAOYSA-N
XLogP1.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.20
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine?
The IUPAC name of (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine (CID 163777043) is (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine.
What is the SMILES notation for (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine?
The canonical SMILES for (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine is NCC1C(F)=CC=C2OCCC21.
What is the InChIKey of (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine?
The InChIKey is MLJHZAALIVOUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12FNO/c10-8-1-2-9-6(3-4-12-9)7(8)5-11/h1-2,6-7H,3-5,11H2.
What are the key properties of (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine?
(5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine has a molecular weight of 169.20 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2,3,3a,4-tetrahydro-1-benzofuran-4-yl)methanamine is sourced from PubChem (CID 163777043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).