3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine

C11H11ClFN — CID 105395601

IUPAC3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H11ClFN/c1-2-14-7-3-4-9-8-10(13)5-6-11(9)12/h5-6,8,14H,2,7H2,1H3
InChIKeyWDWORQBCMZOMPS-UHFFFAOYSA-N
MW211.67 g/mol
LogP2.44
Rot. Bonds2

About 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine

3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine (PubChem CID 105395601) has the molecular formula C11H11ClFN and a molecular weight of 211.67 g/mol. Its IUPAC name is 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine.

Molecular Properties

Compound Name3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
PubChem CID105395601
Molecular FormulaC11H11ClFN
Molecular Weight211.67 g/mol
Exact Mass211.06
IUPAC Name3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine
SMILESCCNCC#Cc1cc(F)ccc1Cl
InChIInChI=1S/C11H11ClFN/c1-2-14-7-3-4-9-8-10(13)5-6-11(9)12/h5-6,8,14H,2,7H2,1H3
InChIKeyWDWORQBCMZOMPS-UHFFFAOYSA-N
XLogP2.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.67
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The IUPAC name of 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine (CID 105395601) is 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine.
What is the SMILES notation for 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The canonical SMILES for 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine is CCNCC#Cc1cc(F)ccc1Cl.
What is the InChIKey of 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
The InChIKey is WDWORQBCMZOMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN/c1-2-14-7-3-4-9-8-10(13)5-6-11(9)12/h5-6,8,14H,2,7H2,1H3.
What are the key properties of 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine?
3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine has a molecular weight of 211.67 g/mol, XLogP of 2.44, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-5-fluorophenyl)-N-ethylprop-2-yn-1-amine is sourced from PubChem (CID 105395601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).