8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

C18H15F3N4O — CID 156851030

IUPAC8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(/c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N)C(F)(F)F
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)17(24)13-7-12(4-5-14(13)23)26-15-3-1-2-11-6-10(8-22)9-25-16(11)15/h4-7,9,15,24H,1-3,23H2/b24-17-
InChIKeyFWLRLSMKDGKCQG-ULJHMMPZSA-N
MW360.34 g/mol
LogP3.92
Rot. Bonds3

About 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 156851030) has the molecular formula C18H15F3N4O and a molecular weight of 360.34 g/mol. Its IUPAC name is 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID156851030
Molecular FormulaC18H15F3N4O
Molecular Weight360.34 g/mol
Exact Mass360.12
IUPAC Name8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILES[H]/N=C(/c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N)C(F)(F)F
InChIInChI=1S/C18H15F3N4O/c19-18(20,21)17(24)13-7-12(4-5-14(13)23)26-15-3-1-2-11-6-10(8-22)9-25-16(11)15/h4-7,9,15,24H,1-3,23H2/b24-17-
InChIKeyFWLRLSMKDGKCQG-ULJHMMPZSA-N
XLogP3.92
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 156851030) is 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is [H]/N=C(/c1cc(OC2CCCc3cc(C#N)cnc32)ccc1N)C(F)(F)F.
What is the InChIKey of 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is FWLRLSMKDGKCQG-ULJHMMPZSA-N. The full InChI is InChI=1S/C18H15F3N4O/c19-18(20,21)17(24)13-7-12(4-5-14(13)23)26-15-3-1-2-11-6-10(8-22)9-25-16(11)15/h4-7,9,15,24H,1-3,23H2/b24-17-.
What are the key properties of 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile?
8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.34 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-amino-3-(2,2,2-trifluoroethanimidoyl)phenoxy]-5,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 156851030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).