N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine

C28H25F6NO — CID 162579019

IUPACN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine
SMILESC[C@@H](OCC1(c2ccccc2)CC(=NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19H,15-18H2,1H3/b35-25-/t19-,26?/m1/s1
InChIKeyAQJDYHUINHUTJI-YKQLMWBFSA-N
MW505.50 g/mol
LogP8.17
Rot. Bonds7

About N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine

N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine (PubChem CID 162579019) has the molecular formula C28H25F6NO and a molecular weight of 505.50 g/mol. Its IUPAC name is N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine.

Molecular Properties

Compound NameN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine
PubChem CID162579019
Molecular FormulaC28H25F6NO
Molecular Weight505.50 g/mol
Exact Mass505.18
IUPAC NameN-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine
SMILESC[C@@H](OCC1(c2ccccc2)CC(=NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H25F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19H,15-18H2,1H3/b35-25-/t19-,26?/m1/s1
InChIKeyAQJDYHUINHUTJI-YKQLMWBFSA-N
XLogP8.17
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.50
LogP ≤ 58.17
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

methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
CID 89058370
1-amino-3-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-3-phenylcyclobutane-1-carboxamide
CID 20774460
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-7-methyl-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 20774493
2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-2-phenyl-5,7-diazaspiro[3.4]octane-6,8-dione
CID 10128095
2-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-2-phenyl-5,7-diazaspiro[3.4]octan-8-one
CID 20774481
N-[[1-amino-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]methyl]-2-methylpropanamide
CID 59997404
8-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-4-one
CID 58633759
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
N-[[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(ethylamino)-3-phenylcyclobutyl]methyl]formamide
CID 142807982
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine?
The IUPAC name of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine (CID 162579019) is N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine.
What is the SMILES notation for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine?
The canonical SMILES for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine is C[C@@H](OCC1(c2ccccc2)CC(=NCc2ccccc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine?
The InChIKey is AQJDYHUINHUTJI-YKQLMWBFSA-N. The full InChI is InChI=1S/C28H25F6NO/c1-19(21-12-23(27(29,30)31)14-24(13-21)28(32,33)34)36-18-26(22-10-6-3-7-11-22)15-25(16-26)35-17-20-8-4-2-5-9-20/h2-14,19H,15-18H2,1H3/b35-25-/t19-,26?/m1/s1.
What are the key properties of N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine?
N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine has a molecular weight of 505.50 g/mol, XLogP of 8.17, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutan-1-imine is sourced from PubChem (CID 162579019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).