[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine

C32H33F3N2O — CID 144852308

IUPAC[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine
SMILESC/N=C/c1ccccc1C.CCn1c2c(c3cc(C(O)c4ccccc4C(F)(F)F)ccc31)C[C@H](C)C=C2
InChIInChI=1S/C23H22F3NO.C9H11N/c1-3-27-20-10-8-14(2)12-17(20)18-13-15(9-11-21(18)27)22(28)16-6-4-5-7-19(16)23(24,25)26;1-8-5-3-4-6-9(8)7-10-2/h4-11,13-14,22,28H,3,12H2,1-2H3;3-7H,1-2H3/b;10-7+/t14-,22?;/m1./s1
InChIKeyLOTOPCUYLZTIQM-HYZVOLTESA-N
MW518.62 g/mol
LogP8.01
Rot. Bonds4

About [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine

[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine (PubChem CID 144852308) has the molecular formula C32H33F3N2O and a molecular weight of 518.62 g/mol. Its IUPAC name is [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine.

Molecular Properties

Compound Name[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine
PubChem CID144852308
Molecular FormulaC32H33F3N2O
Molecular Weight518.62 g/mol
Exact Mass518.25
IUPAC Name[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine
SMILESC/N=C/c1ccccc1C.CCn1c2c(c3cc(C(O)c4ccccc4C(F)(F)F)ccc31)C[C@H](C)C=C2
InChIInChI=1S/C23H22F3NO.C9H11N/c1-3-27-20-10-8-14(2)12-17(20)18-13-15(9-11-21(18)27)22(28)16-6-4-5-7-19(16)23(24,25)26;1-8-5-3-4-6-9(8)7-10-2/h4-11,13-14,22,28H,3,12H2,1-2H3;3-7H,1-2H3/b;10-7+/t14-,22?;/m1./s1
InChIKeyLOTOPCUYLZTIQM-HYZVOLTESA-N
XLogP8.01
TPSA37.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine?
The IUPAC name of [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine (CID 144852308) is [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine.
What is the SMILES notation for [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine?
The canonical SMILES for [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine is C/N=C/c1ccccc1C.CCn1c2c(c3cc(C(O)c4ccccc4C(F)(F)F)ccc31)C[C@H](C)C=C2.
What is the InChIKey of [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine?
The InChIKey is LOTOPCUYLZTIQM-HYZVOLTESA-N. The full InChI is InChI=1S/C23H22F3NO.C9H11N/c1-3-27-20-10-8-14(2)12-17(20)18-13-15(9-11-21(18)27)22(28)16-6-4-5-7-19(16)23(24,25)26;1-8-5-3-4-6-9(8)7-10-2/h4-11,13-14,22,28H,3,12H2,1-2H3;3-7H,1-2H3/b;10-7+/t14-,22?;/m1./s1.
What are the key properties of [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine?
[(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine has a molecular weight of 518.62 g/mol, XLogP of 8.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S)-9-ethyl-6-methyl-5,6-dihydrocarbazol-3-yl]-[2-(trifluoromethyl)phenyl]methanol;N-methyl-1-(2-methylphenyl)methanimine is sourced from PubChem (CID 144852308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).