4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine

C11H12ClF3N2 — CID 170496369

IUPAC4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H12ClF3N2/c1-16-5-3-2-4-8-6-9(11(13,14)15)10(12)17-7-8/h2,4,6-7,16H,3,5H2,1H3
InChIKeyXRRPELYMPOYYSW-UHFFFAOYSA-N
MW264.68 g/mol
LogP3.38
Rot. Bonds4

About 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine

4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine (PubChem CID 170496369) has the molecular formula C11H12ClF3N2 and a molecular weight of 264.68 g/mol. Its IUPAC name is 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine.

Molecular Properties

Compound Name4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
PubChem CID170496369
Molecular FormulaC11H12ClF3N2
Molecular Weight264.68 g/mol
Exact Mass264.06
IUPAC Name4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine
SMILESCNCCC=Cc1cnc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C11H12ClF3N2/c1-16-5-3-2-4-8-6-9(11(13,14)15)10(12)17-7-8/h2,4,6-7,16H,3,5H2,1H3
InChIKeyXRRPELYMPOYYSW-UHFFFAOYSA-N
XLogP3.38
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.68
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine?
The IUPAC name of 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine (CID 170496369) is 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine.
What is the SMILES notation for 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine?
The canonical SMILES for 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine is CNCCC=Cc1cnc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine?
The InChIKey is XRRPELYMPOYYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClF3N2/c1-16-5-3-2-4-8-6-9(11(13,14)15)10(12)17-7-8/h2,4,6-7,16H,3,5H2,1H3.
What are the key properties of 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine?
4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine has a molecular weight of 264.68 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-5-(trifluoromethyl)-3-pyridinyl]-N-methylbut-3-en-1-amine is sourced from PubChem (CID 170496369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).