trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate

C16H16F3NO2 — CID 134946401

IUPACtrifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate
SMILESC[C@H]1c2ccccc2C2=CCCC[C@@H]2N1C(=O)OC(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)20(10)15(21)22-16(17,18)19/h2-3,6-8,10,14H,4-5,9H2,1H3/t10-,14-/m0/s1
InChIKeyQAEHQTBAXHISGF-HZMBPMFUSA-N
MW311.30 g/mol
LogP4.66
Rot. Bonds

About trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate

trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate (PubChem CID 134946401) has the molecular formula C16H16F3NO2 and a molecular weight of 311.30 g/mol. Its IUPAC name is trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate.

Molecular Properties

Compound Nametrifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate
PubChem CID134946401
Molecular FormulaC16H16F3NO2
Molecular Weight311.30 g/mol
Exact Mass311.11
IUPAC Nametrifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate
SMILESC[C@H]1c2ccccc2C2=CCCC[C@@H]2N1C(=O)OC(F)(F)F
InChIInChI=1S/C16H16F3NO2/c1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)20(10)15(21)22-16(17,18)19/h2-3,6-8,10,14H,4-5,9H2,1H3/t10-,14-/m0/s1
InChIKeyQAEHQTBAXHISGF-HZMBPMFUSA-N
XLogP4.66
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate with MolForge

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
methyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560678
ethyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 13560681
2-methylpropyl N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylcarbamate
CID 14107035
N-[(2R,11bS)-2,3,4,6,7,11b-hexahydro-1H-benzo[a]quinolizin-2-yl]-N-methylacetamide
CID 14107038
1-[1-(2,2-Diphenylethyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl]ethan-1-one
CID 44395896
Ethyl-[2-(2-fluoro-phenyl)-2-(4-methyl-piperazin-1-yl)-ethyl]-carbamic acid methyl ester
CID 44404542
US10662159, Example 28
CID 138619070
US10662159, Example 1
CID 138619077
US10662159, Example 20
CID 138619144
Tert-butyl 1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 15112489
Ethyl (1S)-1-phenyl-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 25178885

Frequently Asked Questions

What is the IUPAC name of trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate?
The IUPAC name of trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate (CID 134946401) is trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate.
What is the SMILES notation for trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate?
The canonical SMILES for trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate is C[C@H]1c2ccccc2C2=CCCC[C@@H]2N1C(=O)OC(F)(F)F.
What is the InChIKey of trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate?
The InChIKey is QAEHQTBAXHISGF-HZMBPMFUSA-N. The full InChI is InChI=1S/C16H16F3NO2/c1-10-11-6-2-3-7-12(11)13-8-4-5-9-14(13)20(10)15(21)22-16(17,18)19/h2-3,6-8,10,14H,4-5,9H2,1H3/t10-,14-/m0/s1.
What are the key properties of trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate?
trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate has a molecular weight of 311.30 g/mol, XLogP of 4.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trifluoromethyl (4aS,6S)-6-methyl-3,4,4a,6-tetrahydro-2H-phenanthridine-5-carboxylate is sourced from PubChem (CID 134946401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).