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

C29H36F3N — CID 91408250

IUPACN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(C/N=C/c3ccc(CC(F)(F)F)cc3)CCCC21C
InChIInChI=1S/C29H36F3N/c1-20(2)23-10-12-25-24(16-23)11-13-26-27(3,14-5-15-28(25,26)4)19-33-18-22-8-6-21(7-9-22)17-29(30,31)32/h6-10,12,16,18,20,26H,5,11,13-15,17,19H2,1-4H3/b33-18+
InChIKeyTXQDXSARGMOZJA-DPNNOFEESA-N
MW455.61 g/mol
LogP8.04
Rot. Bonds5

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

N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine (PubChem CID 91408250) has the molecular formula C29H36F3N and a molecular weight of 455.61 g/mol. Its IUPAC name is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine.

Molecular Properties

Compound NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine
PubChem CID91408250
Molecular FormulaC29H36F3N
Molecular Weight455.61 g/mol
Exact Mass455.28
IUPAC NameN-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine
SMILESCC(C)c1ccc2c(c1)CCC1C(C)(C/N=C/c3ccc(CC(F)(F)F)cc3)CCCC21C
InChIInChI=1S/C29H36F3N/c1-20(2)23-10-12-25-24(16-23)11-13-26-27(3,14-5-15-28(25,26)4)19-33-18-22-8-6-21(7-9-22)17-29(30,31)32/h6-10,12,16,18,20,26H,5,11,13-15,17,19H2,1-4H3/b33-18+
InChIKeyTXQDXSARGMOZJA-DPNNOFEESA-N
XLogP8.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.61
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(3-fluorophenyl)methanimine
CID 118717332
1,4-Butanediamine, 2-sec-butyl-N1-(2-(2-(dimethylamino)ethyl)-3-methyl-2-(2-naphthyl)pentylidene)-N4,N4-dimethyl-2-(2-naphthyl)-
CID 99085
gamma,gamma'-Nitrilodimethylenebis(N,N-dimethyl-gamma-isopropyl-2-naphthalenepropylamine)
CID 3056629
N-[[(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methyl]-1-(4-fluorophenyl)methanimine
CID 118717299
[(1S,4aS,10aR)-4a-methyl-7-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,4,9,10,10a-hexahydrophenanthren-1-yl]methanamine
CID 172465902
1,3-Bis[2-(m-fluorobenzylidene-amino)ethyl]adamantane
CID 11812112
N-(1-Adamantyl)-N-(2-(trifluoromethyl)benzylidene)amine
CID 364596
(NE)-N-[[4-ethyl-3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]hydroxylamine
CID 59065253
(NE)-N-[[3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-4-(trifluoromethyl)phenyl]methylidene]hydroxylamine
CID 59065278
(NE)-N-[[4-methyl-3-[5,5,8,8-tetramethyl-3-(trifluoromethyl)-6,7-dihydronaphthalen-2-yl]phenyl]methylidene]hydroxylamine
CID 59065287
4-Methyl-1-(4-(trifluoromethyl)phenyl)-3,4-dihydroisoquinoline
CID 59536412

Frequently Asked Questions

What is the IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine?
The IUPAC name of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine (CID 91408250) is N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine.
What is the SMILES notation for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine?
The canonical SMILES for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine is CC(C)c1ccc2c(c1)CCC1C(C)(C/N=C/c3ccc(CC(F)(F)F)cc3)CCCC21C.
What is the InChIKey of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine?
The InChIKey is TXQDXSARGMOZJA-DPNNOFEESA-N. The full InChI is InChI=1S/C29H36F3N/c1-20(2)23-10-12-25-24(16-23)11-13-26-27(3,14-5-15-28(25,26)4)19-33-18-22-8-6-21(7-9-22)17-29(30,31)32/h6-10,12,16,18,20,26H,5,11,13-15,17,19H2,1-4H3/b33-18+.
What are the key properties of N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine?
N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine has a molecular weight of 455.61 g/mol, XLogP of 8.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]-1-[4-(2,2,2-trifluoroethyl)phenyl]methanimine is sourced from PubChem (CID 91408250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).