1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine

C8H12FN — CID 126517362

IUPAC1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine
SMILESCC(N)C1=C(F)C=CCC1
InChIInChI=1S/C8H12FN/c1-6(10)7-4-2-3-5-8(7)9/h3,5-6H,2,4,10H2,1H3
InChIKeyXSHMJXAMRHGAEC-UHFFFAOYSA-N
MW141.19 g/mol
LogP1.91
Rot. Bonds1

About 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine

1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine (PubChem CID 126517362) has the molecular formula C8H12FN and a molecular weight of 141.19 g/mol. Its IUPAC name is 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine.

Molecular Properties

Compound Name1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine
PubChem CID126517362
Molecular FormulaC8H12FN
Molecular Weight141.19 g/mol
Exact Mass141.10
IUPAC Name1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine
SMILESCC(N)C1=C(F)C=CCC1
InChIInChI=1S/C8H12FN/c1-6(10)7-4-2-3-5-8(7)9/h3,5-6H,2,4,10H2,1H3
InChIKeyXSHMJXAMRHGAEC-UHFFFAOYSA-N
XLogP1.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.19
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine?
The IUPAC name of 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine (CID 126517362) is 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine.
What is the SMILES notation for 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine?
The canonical SMILES for 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine is CC(N)C1=C(F)C=CCC1.
What is the InChIKey of 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine?
The InChIKey is XSHMJXAMRHGAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12FN/c1-6(10)7-4-2-3-5-8(7)9/h3,5-6H,2,4,10H2,1H3.
What are the key properties of 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine?
1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine has a molecular weight of 141.19 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorocyclohexa-1,3-dien-1-yl)ethanamine is sourced from PubChem (CID 126517362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).