N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

C21H24F3NO — CID 69343056

IUPACN-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CCC1
InChIInChI=1S/C21H24F3NO/c1-26-20(11-3-12-20)18-8-6-17(7-9-18)15-25-13-10-16-4-2-5-19(14-16)21(22,23)24/h2,4-9,14,25H,3,10-13,15H2,1H3
InChIKeyKUASQCAIBWEGQJ-UHFFFAOYSA-N
MW363.42 g/mol
LogP5.06
Rot. Bonds7

About N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine

N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 69343056) has the molecular formula C21H24F3NO and a molecular weight of 363.42 g/mol. Its IUPAC name is N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID69343056
Molecular FormulaC21H24F3NO
Molecular Weight363.42 g/mol
Exact Mass363.18
IUPAC NameN-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CCC1
InChIInChI=1S/C21H24F3NO/c1-26-20(11-3-12-20)18-8-6-17(7-9-18)15-25-13-10-16-4-2-5-19(14-16)21(22,23)24/h2,4-9,14,25H,3,10-13,15H2,1H3
InChIKeyKUASQCAIBWEGQJ-UHFFFAOYSA-N
XLogP5.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 69343056) is N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is COC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CCC1.
What is the InChIKey of N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is KUASQCAIBWEGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3NO/c1-26-20(11-3-12-20)18-8-6-17(7-9-18)15-25-13-10-16-4-2-5-19(14-16)21(22,23)24/h2,4-9,14,25H,3,10-13,15H2,1H3.
What are the key properties of N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 363.42 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-methoxycyclobutyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 69343056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).