1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine

C11H18F3N3 — CID 148873990

IUPAC1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine
SMILESCC1=CCCN=C1NC(C)CC(N)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-7-4-3-5-16-10(7)17-8(2)6-9(15)11(12,13)14/h4,8-9H,3,5-6,15H2,1-2H3,(H,16,17)
InChIKeyPBSTUCKJBXPVRG-UHFFFAOYSA-N
MW249.28 g/mol
LogP1.99
Rot. Bonds3

About 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine

1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine (PubChem CID 148873990) has the molecular formula C11H18F3N3 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine
PubChem CID148873990
Molecular FormulaC11H18F3N3
Molecular Weight249.28 g/mol
Exact Mass249.15
IUPAC Name1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine
SMILESCC1=CCCN=C1NC(C)CC(N)C(F)(F)F
InChIInChI=1S/C11H18F3N3/c1-7-4-3-5-16-10(7)17-8(2)6-9(15)11(12,13)14/h4,8-9H,3,5-6,15H2,1-2H3,(H,16,17)
InChIKeyPBSTUCKJBXPVRG-UHFFFAOYSA-N
XLogP1.99
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine?
The IUPAC name of 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine (CID 148873990) is 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine.
What is the SMILES notation for 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine?
The canonical SMILES for 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine is CC1=CCCN=C1NC(C)CC(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine?
The InChIKey is PBSTUCKJBXPVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3N3/c1-7-4-3-5-16-10(7)17-8(2)6-9(15)11(12,13)14/h4,8-9H,3,5-6,15H2,1-2H3,(H,16,17).
What are the key properties of 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine?
1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine has a molecular weight of 249.28 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-N-(5-methyl-2,3-dihydropyridin-6-yl)pentane-2,4-diamine is sourced from PubChem (CID 148873990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).