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

C22H28F3NO — CID 69343140

IUPACN-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCCCOC(CC)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H28F3NO/c1-3-14-27-21(4-2)19-10-8-18(9-11-19)16-26-13-12-17-6-5-7-20(15-17)22(23,24)25/h5-11,15,21,26H,3-4,12-14,16H2,1-2H3
InChIKeyFYRMWWLXHFIMHM-UHFFFAOYSA-N
MW379.47 g/mol
LogP5.92
Rot. Bonds10

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

N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 69343140) has the molecular formula C22H28F3NO and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
PubChem CID69343140
Molecular FormulaC22H28F3NO
Molecular Weight379.47 g/mol
Exact Mass379.21
IUPAC NameN-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine
SMILESCCCOC(CC)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C22H28F3NO/c1-3-14-27-21(4-2)19-10-8-18(9-11-19)16-26-13-12-17-6-5-7-20(15-17)22(23,24)25/h5-11,15,21,26H,3-4,12-14,16H2,1-2H3
InChIKeyFYRMWWLXHFIMHM-UHFFFAOYSA-N
XLogP5.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.47
LogP ≤ 55.92
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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Related Compounds

(2S,3S)-3-((3,5-Bis(trifluoromethyl)phenyl)methoxy)-2-phenylpiperidine
CID 132846
Flumexadol
CID 65774
L-733,060 hydrochloride
CID 11957600
2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647918
(R)-3-((1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-N-benzyl-3-phenylcyclobutanamine
CID 10128366
(S)-2-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-2-phenylpiperidine
CID 11712457
Fludorex
CID 27139
2-({[3,5-Bis(trifluoromethyl)phenyl]methoxy}methyl)-2-phenylpiperidine
CID 44346206
Jdh4VT5tsv
CID 11568372
4-Phenyl-4-(4-trifluoromethyl-benzyloxymethyl)-piperidine
CID 19960248
4-[[3-(4-Methylphenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidine
CID 24782913

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine (CID 69343140) is N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is CCCOC(CC)c1ccc(CNCCc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is FYRMWWLXHFIMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3NO/c1-3-14-27-21(4-2)19-10-8-18(9-11-19)16-26-13-12-17-6-5-7-20(15-17)22(23,24)25/h5-11,15,21,26H,3-4,12-14,16H2,1-2H3.
What are the key properties of N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine?
N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 379.47 g/mol, XLogP of 5.92, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1-propoxypropyl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 69343140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).