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

C20H22F3NO — CID 69342790

IUPACN-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H22F3NO/c1-25-19(10-11-19)17-7-5-16(6-8-17)14-24-12-9-15-3-2-4-18(13-15)20(21,22)23/h2-8,13,24H,9-12,14H2,1H3
InChIKeyKQODKDLYGWFFOL-UHFFFAOYSA-N
MW349.40 g/mol
LogP4.67
Rot. Bonds7

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

N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 69342790) has the molecular formula C20H22F3NO and a molecular weight of 349.40 g/mol. Its IUPAC name is N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID69342790
Molecular FormulaC20H22F3NO
Molecular Weight349.40 g/mol
Exact Mass349.17
IUPAC NameN-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCOC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CC1
InChIInChI=1S/C20H22F3NO/c1-25-19(10-11-19)17-7-5-16(6-8-17)14-24-12-9-15-3-2-4-18(13-15)20(21,22)23/h2-8,13,24H,9-12,14H2,1H3
InChIKeyKQODKDLYGWFFOL-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.40
LogP ≤ 54.67
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-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 69342790) is N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is COC1(c2ccc(CNCCc3cccc(C(F)(F)F)c3)cc2)CC1.
What is the InChIKey of N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is KQODKDLYGWFFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3NO/c1-25-19(10-11-19)17-7-5-16(6-8-17)14-24-12-9-15-3-2-4-18(13-15)20(21,22)23/h2-8,13,24H,9-12,14H2,1H3.
What are the key properties of N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 349.40 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-methoxycyclopropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 69342790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).