N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine

C28H34F3N — CID 118717331

IUPACN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3ccc(C(F)(F)F)cc3)CCC[C@]21C
InChIInChI=1S/C28H34F3N/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-32-17-20-6-10-23(11-7-20)28(29,30)31/h6-8,10-12,16-17,19,25H,5,9,13-15,18H2,1-4H3/b32-17+/t25-,26-,27+/m0/s1
InChIKeyQAUREKNYQZXPLW-ONMUPNJASA-N
MW441.58 g/mol
LogP7.96
Rot. Bonds4

About N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine

N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine (PubChem CID 118717331) has the molecular formula C28H34F3N and a molecular weight of 441.58 g/mol. Its IUPAC name is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
PubChem CID118717331
Molecular FormulaC28H34F3N
Molecular Weight441.58 g/mol
Exact Mass441.26
IUPAC NameN-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine
SMILESCC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3ccc(C(F)(F)F)cc3)CCC[C@]21C
InChIInChI=1S/C28H34F3N/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-32-17-20-6-10-23(11-7-20)28(29,30)31/h6-8,10-12,16-17,19,25H,5,9,13-15,18H2,1-4H3/b32-17+/t25-,26-,27+/m0/s1
InChIKeyQAUREKNYQZXPLW-ONMUPNJASA-N
XLogP7.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.58
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The IUPAC name of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine (CID 118717331) is N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine.
What is the SMILES notation for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The canonical SMILES for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine is CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C/N=C/c3ccc(C(F)(F)F)cc3)CCC[C@]21C.
What is the InChIKey of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine?
The InChIKey is QAUREKNYQZXPLW-ONMUPNJASA-N. The full InChI is InChI=1S/C28H34F3N/c1-19(2)21-8-12-24-22(16-21)9-13-25-26(3,14-5-15-27(24,25)4)18-32-17-20-6-10-23(11-7-20)28(29,30)31/h6-8,10-12,16-17,19,25H,5,9,13-15,18H2,1-4H3/b32-17+/t25-,26-,27+/m0/s1.
What are the key properties of N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine?
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine has a molecular weight of 441.58 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-[4-(trifluoromethyl)phenyl]methanimine is sourced from PubChem (CID 118717331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).