N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

C14H9ClF3N3 — CID 166628805

IUPACN-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCC#Cc2ccc(Cl)nc2)ccn1
InChIInChI=1S/C14H9ClF3N3/c15-13-4-3-10(9-21-13)2-1-6-19-11-5-7-20-12(8-11)14(16,17)18/h3-5,7-9H,6H2,(H,19,20)
InChIKeyHCSLFEZPXDOSQT-UHFFFAOYSA-N
MW311.69 g/mol
LogP3.61
Rot. Bonds2

About N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine

N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (PubChem CID 166628805) has the molecular formula C14H9ClF3N3 and a molecular weight of 311.69 g/mol. Its IUPAC name is N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.

Molecular Properties

Compound NameN-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
PubChem CID166628805
Molecular FormulaC14H9ClF3N3
Molecular Weight311.69 g/mol
Exact Mass311.04
IUPAC NameN-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine
SMILESFC(F)(F)c1cc(NCC#Cc2ccc(Cl)nc2)ccn1
InChIInChI=1S/C14H9ClF3N3/c15-13-4-3-10(9-21-13)2-1-6-19-11-5-7-20-12(8-11)14(16,17)18/h3-5,7-9H,6H2,(H,19,20)
InChIKeyHCSLFEZPXDOSQT-UHFFFAOYSA-N
XLogP3.61
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.69
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The IUPAC name of N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine (CID 166628805) is N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine.
What is the SMILES notation for N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The canonical SMILES for N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is FC(F)(F)c1cc(NCC#Cc2ccc(Cl)nc2)ccn1.
What is the InChIKey of N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
The InChIKey is HCSLFEZPXDOSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3N3/c15-13-4-3-10(9-21-13)2-1-6-19-11-5-7-20-12(8-11)14(16,17)18/h3-5,7-9H,6H2,(H,19,20).
What are the key properties of N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine?
N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine has a molecular weight of 311.69 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-3-pyridinyl)prop-2-ynyl]-2-(trifluoromethyl)pyridin-4-amine is sourced from PubChem (CID 166628805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).