3-ethynyl-N-(2-fluoroethyl)aniline

C10H10FN — CID 80700246

IUPAC3-ethynyl-N-(2-fluoroethyl)aniline
SMILESC#Cc1cccc(NCCF)c1
InChIInChI=1S/C10H10FN/c1-2-9-4-3-5-10(8-9)12-7-6-11/h1,3-5,8,12H,6-7H2
InChIKeyYGUAPFZTTYQSCT-UHFFFAOYSA-N
MW163.19 g/mol
LogP2.05
Rot. Bonds3

About 3-ethynyl-N-(2-fluoroethyl)aniline

3-ethynyl-N-(2-fluoroethyl)aniline (PubChem CID 80700246) has the molecular formula C10H10FN and a molecular weight of 163.19 g/mol. Its IUPAC name is 3-ethynyl-N-(2-fluoroethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(2-fluoroethyl)aniline
PubChem CID80700246
Molecular FormulaC10H10FN
Molecular Weight163.19 g/mol
Exact Mass163.08
IUPAC Name3-ethynyl-N-(2-fluoroethyl)aniline
SMILESC#Cc1cccc(NCCF)c1
InChIInChI=1S/C10H10FN/c1-2-9-4-3-5-10(8-9)12-7-6-11/h1,3-5,8,12H,6-7H2
InChIKeyYGUAPFZTTYQSCT-UHFFFAOYSA-N
XLogP2.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(2-fluoroethyl)aniline?
The IUPAC name of 3-ethynyl-N-(2-fluoroethyl)aniline (CID 80700246) is 3-ethynyl-N-(2-fluoroethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(2-fluoroethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(2-fluoroethyl)aniline is C#Cc1cccc(NCCF)c1.
What is the InChIKey of 3-ethynyl-N-(2-fluoroethyl)aniline?
The InChIKey is YGUAPFZTTYQSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN/c1-2-9-4-3-5-10(8-9)12-7-6-11/h1,3-5,8,12H,6-7H2.
What are the key properties of 3-ethynyl-N-(2-fluoroethyl)aniline?
3-ethynyl-N-(2-fluoroethyl)aniline has a molecular weight of 163.19 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(2-fluoroethyl)aniline is sourced from PubChem (CID 80700246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).