2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine

C18H31F2N3S — CID 146182619

IUPAC2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCC(C)C1CN(CCNCc2nc(C)cs2)CCCC(F)(F)C1
InChIInChI=1S/C18H31F2N3S/c1-4-14(2)16-10-18(19,20)6-5-8-23(12-16)9-7-21-11-17-22-15(3)13-24-17/h13-14,16,21H,4-12H2,1-3H3
InChIKeyHENAPZGJFWLDRK-UHFFFAOYSA-N
MW359.53 g/mol
LogP4.32
Rot. Bonds7

About 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine

2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine (PubChem CID 146182619) has the molecular formula C18H31F2N3S and a molecular weight of 359.53 g/mol. Its IUPAC name is 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine.

Molecular Properties

Compound Name2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
PubChem CID146182619
Molecular FormulaC18H31F2N3S
Molecular Weight359.53 g/mol
Exact Mass359.22
IUPAC Name2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine
SMILESCCC(C)C1CN(CCNCc2nc(C)cs2)CCCC(F)(F)C1
InChIInChI=1S/C18H31F2N3S/c1-4-14(2)16-10-18(19,20)6-5-8-23(12-16)9-7-21-11-17-22-15(3)13-24-17/h13-14,16,21H,4-12H2,1-3H3
InChIKeyHENAPZGJFWLDRK-UHFFFAOYSA-N
XLogP4.32
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.53
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The IUPAC name of 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine (CID 146182619) is 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine.
What is the SMILES notation for 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The canonical SMILES for 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine is CCC(C)C1CN(CCNCc2nc(C)cs2)CCCC(F)(F)C1.
What is the InChIKey of 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
The InChIKey is HENAPZGJFWLDRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31F2N3S/c1-4-14(2)16-10-18(19,20)6-5-8-23(12-16)9-7-21-11-17-22-15(3)13-24-17/h13-14,16,21H,4-12H2,1-3H3.
What are the key properties of 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine?
2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine has a molecular weight of 359.53 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butan-2-yl-5,5-difluoroazocan-1-yl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]ethanamine is sourced from PubChem (CID 146182619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).