N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine

C33H28F3NO — CID 164682602

IUPACN-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine
SMILESCc1ccc(C23CC(C(N=C(c4ccccc4)c4ccccc4)c4ccc(OC(F)(F)F)cc4)(C2)C3)cc1
InChIInChI=1S/C33H28F3NO/c1-23-12-16-27(17-13-23)31-20-32(21-31,22-31)30(26-14-18-28(19-15-26)38-33(34,35)36)37-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-22H2,1H3
InChIKeyOFPZEMLDLKYQPH-UHFFFAOYSA-N
MW511.59 g/mol
LogP8.59
Rot. Bonds7

About N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine

N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine (PubChem CID 164682602) has the molecular formula C33H28F3NO and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine.

Molecular Properties

Compound NameN-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine
PubChem CID164682602
Molecular FormulaC33H28F3NO
Molecular Weight511.59 g/mol
Exact Mass511.21
IUPAC NameN-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine
SMILESCc1ccc(C23CC(C(N=C(c4ccccc4)c4ccccc4)c4ccc(OC(F)(F)F)cc4)(C2)C3)cc1
InChIInChI=1S/C33H28F3NO/c1-23-12-16-27(17-13-23)31-20-32(21-31,22-31)30(26-14-18-28(19-15-26)38-33(34,35)36)37-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-22H2,1H3
InChIKeyOFPZEMLDLKYQPH-UHFFFAOYSA-N
XLogP8.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.59
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3E)-4-(4-methoxyphenyl)-1-oxido-2-phenyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-2H-azet-1-ium
CID 102450650
N-[2-fluoro-2,2-bis(4-methoxyphenyl)-1-phenyl-ethylidene]-N-(2-phenylethyl)amine
CID 129765312
3-benzylidene-4-(4-methoxyphenyl)-1-oxido-2-[4-(trifluoromethyl)phenyl]-2H-azet-1-ium
CID 134837347
(3S,4R)-3,4-bis(4-fluorophenyl)-6-methoxy-1-(4-methoxyphenyl)-3,4-dihydroisoquinoline
CID 138975074
(3S,4R)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 138975136
(3R,4S)-6-methoxy-1-(4-methoxyphenyl)-3,4-bis[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinoline
CID 176434358
5-(2-methylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 9952562
5-(2,6-difluorophenyl)-3-methyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 10173464
5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 11212223
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009786
(2R)-5-(2-methylphenyl)-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009787
(2R)-5-(2,6-difluorophenyl)-2-[4-[4-(1,2,2-trifluoroethenoxy)phenyl]phenyl]-3,4-dihydro-2H-pyrrole
CID 12009791

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine?
The IUPAC name of N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine (CID 164682602) is N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine.
What is the SMILES notation for N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine?
The canonical SMILES for N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine is Cc1ccc(C23CC(C(N=C(c4ccccc4)c4ccccc4)c4ccc(OC(F)(F)F)cc4)(C2)C3)cc1.
What is the InChIKey of N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine?
The InChIKey is OFPZEMLDLKYQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F3NO/c1-23-12-16-27(17-13-23)31-20-32(21-31,22-31)30(26-14-18-28(19-15-26)38-33(34,35)36)37-29(24-8-4-2-5-9-24)25-10-6-3-7-11-25/h2-19,30H,20-22H2,1H3.
What are the key properties of N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine?
N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine has a molecular weight of 511.59 g/mol, XLogP of 8.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-methylphenyl)-1-bicyclo[1.1.1]pentanyl]-[4-(trifluoromethoxy)phenyl]methyl]-1,1-diphenylmethanimine is sourced from PubChem (CID 164682602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).