N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine

C14H19F4NO2 — CID 107689137

IUPACN-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO2/c1-20-8-6-19-10-11-3-4-13(12(15)9-11)21-7-2-5-14(16,17)18/h3-4,9,19H,2,5-8,10H2,1H3
InChIKeyDWWYDFXGDWTRCP-UHFFFAOYSA-N
MW309.30 g/mol
LogP3.28
Rot. Bonds9

About N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine

N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine (PubChem CID 107689137) has the molecular formula C14H19F4NO2 and a molecular weight of 309.30 g/mol. Its IUPAC name is N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine.

Molecular Properties

Compound NameN-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
PubChem CID107689137
Molecular FormulaC14H19F4NO2
Molecular Weight309.30 g/mol
Exact Mass309.14
IUPAC NameN-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine
SMILESCOCCNCc1ccc(OCCCC(F)(F)F)c(F)c1
InChIInChI=1S/C14H19F4NO2/c1-20-8-6-19-10-11-3-4-13(12(15)9-11)21-7-2-5-14(16,17)18/h3-4,9,19H,2,5-8,10H2,1H3
InChIKeyDWWYDFXGDWTRCP-UHFFFAOYSA-N
XLogP3.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 53.28
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

1-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 107689136
N-[(3-fluoro-4-pent-3-ynoxyphenyl)methyl]-2-methoxyethanamine
CID 107689325
3-[2-fluoro-4-[(2-methoxyethylamino)methyl]phenoxy]-N-methylpropanamide
CID 107689352
N-[[3-fluoro-4-(2-thiophen-3-ylethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107689146
N-[[4-butoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320255
N-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 107288905
N-[[3-fluoro-4-(3-methoxypropoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 107688715
2-[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 107692637
N-[[3-fluoro-4-(1,2-oxazol-5-ylmethoxy)phenyl]methyl]-2-methoxyethanamine
CID 107689166
N-[[4-ethoxy-3-(trifluoromethyl)phenyl]methyl]-2-methoxyethanamine
CID 63320023
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(3-fluoro-4-propan-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63807890

Frequently Asked Questions

What is the IUPAC name of N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The IUPAC name of N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine (CID 107689137) is N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine.
What is the SMILES notation for N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The canonical SMILES for N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine is COCCNCc1ccc(OCCCC(F)(F)F)c(F)c1.
What is the InChIKey of N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
The InChIKey is DWWYDFXGDWTRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F4NO2/c1-20-8-6-19-10-11-3-4-13(12(15)9-11)21-7-2-5-14(16,17)18/h3-4,9,19H,2,5-8,10H2,1H3.
What are the key properties of N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine?
N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine has a molecular weight of 309.30 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-fluoro-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-methoxyethanamine is sourced from PubChem (CID 107689137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).