6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

C25H22F3N3 — CID 10295716

IUPAC6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C25H22F3N3/c26-25(27,28)17-6-3-5-15(12-17)23-19-10-8-14-4-1-2-7-18(14)22(19)20-13-16(24(29)30)9-11-21(20)31-23/h1-7,9,11-13,19,22-23,31H,8,10H2,(H3,29,30)
InChIKeyXRGDHYSLZIQAGF-UHFFFAOYSA-N
MW421.47 g/mol
LogP5.85
Rot. Bonds2

About 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide

6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (PubChem CID 10295716) has the molecular formula C25H22F3N3 and a molecular weight of 421.47 g/mol. Its IUPAC name is 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.

Molecular Properties

Compound Name6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
PubChem CID10295716
Molecular FormulaC25H22F3N3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Name6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cccc(C(F)(F)F)c1)N2
InChIInChI=1S/C25H22F3N3/c26-25(27,28)17-6-3-5-15(12-17)23-19-10-8-14-4-1-2-7-18(14)22(19)20-13-16(24(29)30)9-11-21(20)31-23/h1-7,9,11-13,19,22-23,31H,8,10H2,(H3,29,30)
InChIKeyXRGDHYSLZIQAGF-UHFFFAOYSA-N
XLogP5.85
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.85
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'}

Analyze 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide with MolForge

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Related Compounds

1-[4-[(3aS,4R,9bR)-6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]phenyl]-N-(naphthalen-2-ylmethyl)methanamine
CID 66552948
4-(8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)-N-[(E)-phenylmethylidene]aniline
CID 3468086
6-(2,3,6-trifluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10111164
6-[3-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10136073
6-(2,5-difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10156302
6-(3,4-difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10177475
6-(2,4-difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10199468
6-(2-Chloro-4-fluorophenyl)-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide
CID 10222982
6-[4-(trifluoromethyl)phenyl]-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10223084
6-(2,3,4,5,6-pentafluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10224529
6-(2,3-difluorophenyl)-6,6a,7,11b-tetrahydro-5H-indeno[2,1-c]quinoline-2-carboximidamide
CID 10270819
N-methyl-2-(1,2,3,4-tetrahydroisoquinolin-1-yl)-4-(trifluoromethyl)aniline
CID 12064184

Frequently Asked Questions

What is the IUPAC name of 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The IUPAC name of 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide (CID 10295716) is 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide.
What is the SMILES notation for 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The canonical SMILES for 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is [H]/N=C(\N)c1ccc2c(c1)C1c3ccccc3CCC1C(c1cccc(C(F)(F)F)c1)N2.
What is the InChIKey of 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
The InChIKey is XRGDHYSLZIQAGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3/c26-25(27,28)17-6-3-5-15(12-17)23-19-10-8-14-4-1-2-7-18(14)22(19)20-13-16(24(29)30)9-11-21(20)31-23/h1-7,9,11-13,19,22-23,31H,8,10H2,(H3,29,30).
What are the key properties of 6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide?
6-[3-(trifluoromethyl)phenyl]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide has a molecular weight of 421.47 g/mol, XLogP of 5.85, 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]-5,6,6a,7,8,12b-hexahydrobenzo[k]phenanthridine-2-carboximidamide is sourced from PubChem (CID 10295716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).