10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine

C21H21F3N2 — CID 175399579

IUPAC10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
SMILESCC12CCCCC1(CC(F)(F)F)N=C(c1ccccn1)c1ccccc12
InChIInChI=1S/C21H21F3N2/c1-19-11-5-6-12-20(19,14-21(22,23)24)26-18(17-10-4-7-13-25-17)15-8-2-3-9-16(15)19/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyIKWDOYZFJICCOD-UHFFFAOYSA-N
MW358.41 g/mol
LogP5.46
Rot. Bonds2

About 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine

10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine (PubChem CID 175399579) has the molecular formula C21H21F3N2 and a molecular weight of 358.41 g/mol. Its IUPAC name is 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine.

Molecular Properties

Compound Name10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
PubChem CID175399579
Molecular FormulaC21H21F3N2
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine
SMILESCC12CCCCC1(CC(F)(F)F)N=C(c1ccccn1)c1ccccc12
InChIInChI=1S/C21H21F3N2/c1-19-11-5-6-12-20(19,14-21(22,23)24)26-18(17-10-4-7-13-25-17)15-8-2-3-9-16(15)19/h2-4,7-10,13H,5-6,11-12,14H2,1H3
InChIKeyIKWDOYZFJICCOD-UHFFFAOYSA-N
XLogP5.46
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.41
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The IUPAC name of 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine (CID 175399579) is 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine.
What is the SMILES notation for 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The canonical SMILES for 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine is CC12CCCCC1(CC(F)(F)F)N=C(c1ccccn1)c1ccccc12.
What is the InChIKey of 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
The InChIKey is IKWDOYZFJICCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2/c1-19-11-5-6-12-20(19,14-21(22,23)24)26-18(17-10-4-7-13-25-17)15-8-2-3-9-16(15)19/h2-4,7-10,13H,5-6,11-12,14H2,1H3.
What are the key properties of 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine?
10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine has a molecular weight of 358.41 g/mol, XLogP of 5.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10b-methyl-6-pyridin-2-yl-4a-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydrophenanthridine is sourced from PubChem (CID 175399579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).