5-fluoro-2-pent-1-ynylaniline

C11H12FN — CID 90733949

IUPAC5-fluoro-2-pent-1-ynylaniline
SMILESCCCC#Cc1ccc(F)cc1N
InChIInChI=1S/C11H12FN/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h6-8H,2-3,13H2,1H3
InChIKeyDGVWPJHZMIJISI-UHFFFAOYSA-N
MW177.22 g/mol
LogP2.56
Rot. Bonds1

About 5-fluoro-2-pent-1-ynylaniline

5-fluoro-2-pent-1-ynylaniline (PubChem CID 90733949) has the molecular formula C11H12FN and a molecular weight of 177.22 g/mol. Its IUPAC name is 5-fluoro-2-pent-1-ynylaniline.

Molecular Properties

Compound Name5-fluoro-2-pent-1-ynylaniline
PubChem CID90733949
Molecular FormulaC11H12FN
Molecular Weight177.22 g/mol
Exact Mass177.10
IUPAC Name5-fluoro-2-pent-1-ynylaniline
SMILESCCCC#Cc1ccc(F)cc1N
InChIInChI=1S/C11H12FN/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h6-8H,2-3,13H2,1H3
InChIKeyDGVWPJHZMIJISI-UHFFFAOYSA-N
XLogP2.56
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.22
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-pent-1-ynylaniline?
The IUPAC name of 5-fluoro-2-pent-1-ynylaniline (CID 90733949) is 5-fluoro-2-pent-1-ynylaniline.
What is the SMILES notation for 5-fluoro-2-pent-1-ynylaniline?
The canonical SMILES for 5-fluoro-2-pent-1-ynylaniline is CCCC#Cc1ccc(F)cc1N.
What is the InChIKey of 5-fluoro-2-pent-1-ynylaniline?
The InChIKey is DGVWPJHZMIJISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN/c1-2-3-4-5-9-6-7-10(12)8-11(9)13/h6-8H,2-3,13H2,1H3.
What are the key properties of 5-fluoro-2-pent-1-ynylaniline?
5-fluoro-2-pent-1-ynylaniline has a molecular weight of 177.22 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-pent-1-ynylaniline is sourced from PubChem (CID 90733949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).