1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine

C17H18F3N3S — CID 153435221

IUPAC1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2cscc2CC(C)C)ccn1
InChIInChI=1S/C17H18F3N3S/c1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20/h3-4,6-10,21H,5,22H2,1-2H3/b16-7?,21-14+
InChIKeyIORGCCKHDLABBA-KHMROYPLSA-N
MW353.41 g/mol
LogP4.78
Rot. Bonds5

About 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine

1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine (PubChem CID 153435221) has the molecular formula C17H18F3N3S and a molecular weight of 353.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
PubChem CID153435221
Molecular FormulaC17H18F3N3S
Molecular Weight353.41 g/mol
Exact Mass353.12
IUPAC Name1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine
SMILES[H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2cscc2CC(C)C)ccn1
InChIInChI=1S/C17H18F3N3S/c1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20/h3-4,6-10,21H,5,22H2,1-2H3/b16-7?,21-14+
InChIKeyIORGCCKHDLABBA-KHMROYPLSA-N
XLogP4.78
TPSA62.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.41
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine?
The IUPAC name of 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine (CID 153435221) is 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine?
The canonical SMILES for 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine is [H]/N=C(\C=C(N)C(F)(F)F)c1cc(-c2cscc2CC(C)C)ccn1.
What is the InChIKey of 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine?
The InChIKey is IORGCCKHDLABBA-KHMROYPLSA-N. The full InChI is InChI=1S/C17H18F3N3S/c1-10(2)5-12-8-24-9-13(12)11-3-4-23-15(6-11)14(21)7-16(22)17(18,19)20/h3-4,6-10,21H,5,22H2,1-2H3/b16-7?,21-14+.
What are the key properties of 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine?
1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine has a molecular weight of 353.41 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-4-imino-4-[4-[4-(2-methylpropyl)thiophen-3-yl]-2-pyridinyl]but-2-en-2-amine is sourced from PubChem (CID 153435221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).