3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride

C13H20ClF3N2O — CID 70982524

IUPAC3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride
SMILESCC(C)CC(N)c1ccnc(OCCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H19F3N2O.ClH/c1-9(2)7-11(17)10-3-5-18-12(8-10)19-6-4-13(14,15)16;/h3,5,8-9,11H,4,6-7,17H2,1-2H3;1H
InChIKeyPHUFAVCQXDLSGE-UHFFFAOYSA-N
MW312.76 g/mol
LogP3.88
Rot. Bonds6

About 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride

3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride (PubChem CID 70982524) has the molecular formula C13H20ClF3N2O and a molecular weight of 312.76 g/mol. Its IUPAC name is 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride.

Molecular Properties

Compound Name3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride
PubChem CID70982524
Molecular FormulaC13H20ClF3N2O
Molecular Weight312.76 g/mol
Exact Mass312.12
IUPAC Name3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride
SMILESCC(C)CC(N)c1ccnc(OCCC(F)(F)F)c1.Cl
InChIInChI=1S/C13H19F3N2O.ClH/c1-9(2)7-11(17)10-3-5-18-12(8-10)19-6-4-13(14,15)16;/h3,5,8-9,11H,4,6-7,17H2,1-2H3;1H
InChIKeyPHUFAVCQXDLSGE-UHFFFAOYSA-N
XLogP3.88
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.76
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride?
The IUPAC name of 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride (CID 70982524) is 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride.
What is the SMILES notation for 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride?
The canonical SMILES for 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride is CC(C)CC(N)c1ccnc(OCCC(F)(F)F)c1.Cl.
What is the InChIKey of 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride?
The InChIKey is PHUFAVCQXDLSGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O.ClH/c1-9(2)7-11(17)10-3-5-18-12(8-10)19-6-4-13(14,15)16;/h3,5,8-9,11H,4,6-7,17H2,1-2H3;1H.
What are the key properties of 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride?
3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride has a molecular weight of 312.76 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(3,3,3-trifluoropropoxy)-4-pyridinyl]butan-1-amine;hydrochloride is sourced from PubChem (CID 70982524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).