6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

C24H20F3N3 — CID 10136073

IUPAC6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C24H20F3N3/c25-24(26,27)16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(28)29)8-9-20(18)30-22/h1-10,12,19,21-22,30H,11H2,(H3,28,29)
InChIKeyYIRQQHWRJPWLGJ-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.46
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide

6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (PubChem CID 10136073) has the molecular formula C24H20F3N3 and a molecular weight of 407.44 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
PubChem CID10136073
Molecular FormulaC24H20F3N3
Molecular Weight407.44 g/mol
Exact Mass407.16
IUPAC Name6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C24H20F3N3/c25-24(26,27)16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(28)29)8-9-20(18)30-22/h1-10,12,19,21-22,30H,11H2,(H3,28,29)
InChIKeyYIRQQHWRJPWLGJ-UHFFFAOYSA-N
XLogP5.46
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide (CID 10136073) is 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CC1C(c1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
The InChIKey is YIRQQHWRJPWLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3/c25-24(26,27)16-6-3-5-14(10-16)22-19-11-13-4-1-2-7-17(13)21(19)18-12-15(23(28)29)8-9-20(18)30-22/h1-10,12,19,21-22,30H,11H2,(H3,28,29).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide?
6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide has a molecular weight of 407.44 g/mol, XLogP of 5.46, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide is sourced from PubChem (CID 10136073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).