N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine

C14H20F3NO2 — CID 82959534

IUPACN-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-2-18-11-12-3-5-13(6-4-12)20-10-9-19-8-7-14(15,16)17/h3-6,18H,2,7-11H2,1H3
InChIKeyAFKGOPOBZUEYJR-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.14
Rot. Bonds9

About N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine

N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine (PubChem CID 82959534) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
PubChem CID82959534
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC NameN-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCCOCCC(F)(F)F)cc1
InChIInChI=1S/C14H20F3NO2/c1-2-18-11-12-3-5-13(6-4-12)20-10-9-19-8-7-14(15,16)17/h3-6,18H,2,7-11H2,1H3
InChIKeyAFKGOPOBZUEYJR-UHFFFAOYSA-N
XLogP3.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64553735
N-[[4-[2-(2,2-difluoroethoxy)ethoxy]phenyl]methyl]ethanamine
CID 82007121
N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]ethanamine
CID 114470804
2-methyl-N-[[4-(3,3,3-trifluoropropoxy)phenyl]methyl]propan-1-amine
CID 64552907
N-[[2-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959122
N-[(4-butoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491421
N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 55173586
N-[[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 62446407
1-bromo-4-(3,3,3-trifluoropropoxy)benzene
CID 22913802
N'-hydroxy-4-[2-(3,3,3-trifluoropropoxy)ethoxy]benzenecarboximidamide
CID 82954695
N-[[4-[2-(3-methylbut-3-enoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 114470830

Frequently Asked Questions

What is the IUPAC name of N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine (CID 82959534) is N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine is CCNCc1ccc(OCCOCCC(F)(F)F)cc1.
What is the InChIKey of N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine?
The InChIKey is AFKGOPOBZUEYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-2-18-11-12-3-5-13(6-4-12)20-10-9-19-8-7-14(15,16)17/h3-6,18H,2,7-11H2,1H3.
What are the key properties of N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine?
N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine has a molecular weight of 291.31 g/mol, XLogP of 3.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 82959534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).