N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine

C14H20F3NO2 — CID 115513169

IUPACN-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)cc1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-3-18-10-11-5-6-12(19-2)9-13(11)20-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyNYRQOLFNVKECBE-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.53
Rot. Bonds8

About N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine

N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (PubChem CID 115513169) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
PubChem CID115513169
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC NameN-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OC)cc1OCCCC(F)(F)F
InChIInChI=1S/C14H20F3NO2/c1-3-18-10-11-5-6-12(19-2)9-13(11)20-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3
InChIKeyNYRQOLFNVKECBE-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.53
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-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]ethanamine
CID 81107388
N-[[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513238
1-[2-(ethylaminomethyl)-5-methoxyphenoxy]-2-methylbutan-2-ol
CID 114491840
4-methoxy-2-(4,4,4-trifluorobutoxy)aniline
CID 82788711
2-bromo-4-methoxy-1-(4,4,4-trifluorobutoxy)benzene
CID 113443609
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
[5-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]boronic acid
CID 104706122
N-[[5-methoxy-2-(3-methoxypropoxy)phenyl]methyl]ethanamine
CID 54935590
N-[[2-(3-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]ethanamine
CID 61269264
N-[[4-methoxy-2-(3-methoxy-3-methylbutoxy)phenyl]methyl]propan-1-amine
CID 103032736
N'-[(2,4-dimethoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 17215620
N-[[2-(3-fluoropropoxy)-4-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 81107025

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine (CID 115513169) is N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OC)cc1OCCCC(F)(F)F.
What is the InChIKey of N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
The InChIKey is NYRQOLFNVKECBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-3-18-10-11-5-6-12(19-2)9-13(11)20-8-4-7-14(15,16)17/h5-6,9,18H,3-4,7-8,10H2,1-2H3.
What are the key properties of N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine?
N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine has a molecular weight of 291.31 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-2-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 115513169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).