5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine

C13H14ClF2N — CID 123146727

IUPAC5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine
SMILESC#Cc1cc(CCCC(N)CF)cc(Cl)c1F
InChIInChI=1S/C13H14ClF2N/c1-2-10-6-9(7-12(14)13(10)16)4-3-5-11(17)8-15/h1,6-7,11H,3-5,8,17H2
InChIKeyUDJDRAWZRCUYHD-UHFFFAOYSA-N
MW257.71 g/mol
LogP3.08
Rot. Bonds5

About 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine

5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine (PubChem CID 123146727) has the molecular formula C13H14ClF2N and a molecular weight of 257.71 g/mol. Its IUPAC name is 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine.

Molecular Properties

Compound Name5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine
PubChem CID123146727
Molecular FormulaC13H14ClF2N
Molecular Weight257.71 g/mol
Exact Mass257.08
IUPAC Name5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine
SMILESC#Cc1cc(CCCC(N)CF)cc(Cl)c1F
InChIInChI=1S/C13H14ClF2N/c1-2-10-6-9(7-12(14)13(10)16)4-3-5-11(17)8-15/h1,6-7,11H,3-5,8,17H2
InChIKeyUDJDRAWZRCUYHD-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.71
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine?
The IUPAC name of 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine (CID 123146727) is 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine.
What is the SMILES notation for 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine?
The canonical SMILES for 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine is C#Cc1cc(CCCC(N)CF)cc(Cl)c1F.
What is the InChIKey of 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine?
The InChIKey is UDJDRAWZRCUYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF2N/c1-2-10-6-9(7-12(14)13(10)16)4-3-5-11(17)8-15/h1,6-7,11H,3-5,8,17H2.
What are the key properties of 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine?
5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine has a molecular weight of 257.71 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-5-ethynyl-4-fluorophenyl)-1-fluoropentan-2-amine is sourced from PubChem (CID 123146727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).