N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine

C42H42ClF7N6O2 — CID 167666856

IUPACN-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine
SMILESCn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F
InChIInChI=1S/C21H21ClF3N3O.C21H21F4N3O/c2*1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2*2-9,12,15H,10-11,13-14H2,1H3
InChIKeySTQFBEVABSCWTI-UHFFFAOYSA-N
MW831.28 g/mol
LogP9.83
Rot. Bonds16

About N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine

N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine (PubChem CID 167666856) has the molecular formula C42H42ClF7N6O2 and a molecular weight of 831.28 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine
PubChem CID167666856
Molecular FormulaC42H42ClF7N6O2
Molecular Weight831.28 g/mol
Exact Mass830.29
IUPAC NameN-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine
SMILESCn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F
InChIInChI=1S/C21H21ClF3N3O.C21H21F4N3O/c2*1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2*2-9,12,15H,10-11,13-14H2,1H3
InChIKeySTQFBEVABSCWTI-UHFFFAOYSA-N
XLogP9.83
TPSA60.58 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.28
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The IUPAC name of N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine (CID 167666856) is N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine is Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1Cl.Cn1cncc1CN(CCOc1ccc(C(F)(F)F)cc1)Cc1ccccc1F.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine?
The InChIKey is STQFBEVABSCWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3O.C21H21F4N3O/c2*1-27-15-26-12-18(27)14-28(13-16-4-2-3-5-20(16)22)10-11-29-19-8-6-17(7-9-19)21(23,24)25/h2*2-9,12,15H,10-11,13-14H2,1H3.
What are the key properties of N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine?
N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine has a molecular weight of 831.28 g/mol, XLogP of 9.83, 16 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine;N-[(2-fluorophenyl)methyl]-N-[(3-methylimidazol-4-yl)methyl]-2-[4-(trifluoromethyl)phenoxy]ethanamine is sourced from PubChem (CID 167666856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).