N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine

C14H20F3NO3 — CID 106704541

IUPACN-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OCOCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NO3/c1-3-6-18-8-11-4-5-12(19-2)13(7-11)21-10-20-9-14(15,16)17/h4-5,7,18H,3,6,8-10H2,1-2H3
InChIKeyAXMWNCPIVHVNPM-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.11
Rot. Bonds9

About N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine

N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine (PubChem CID 106704541) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
PubChem CID106704541
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC NameN-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(OC)c(OCOCC(F)(F)F)c1
InChIInChI=1S/C14H20F3NO3/c1-3-6-18-8-11-4-5-12(19-2)13(7-11)21-10-20-9-14(15,16)17/h4-5,7,18H,3,6,8-10H2,1-2H3
InChIKeyAXMWNCPIVHVNPM-UHFFFAOYSA-N
XLogP3.11
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(ethoxymethoxy)-3-methoxyphenyl]methyl]propan-1-amine
CID 65369500
N-[(3-ethoxy-4-methoxyphenyl)methyl]propan-1-amine
CID 4717518
N-[[3,5-dibromo-4-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine
CID 107742281
N-[[3-(3-ethoxypropoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 65176289
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-[[3-bromo-4-[2-(2,2,2-trifluoroethoxy)ethoxy]phenyl]methyl]propan-1-amine
CID 63047245
4-[2-methoxy-5-(propylaminomethyl)phenoxy]-2-methylbutan-2-ol
CID 79361822
1-[4-methoxy-3-(2,2,2-trifluoroethoxy)phenyl]-N-methylmethanamine
CID 43278729
N-[[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 106704703
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722
N-[[3-(2-chloroprop-2-enoxy)-4-methoxyphenyl]methyl]propan-1-amine
CID 60883012
2-methoxy-N-[[4-methoxy-3-(methoxymethoxy)phenyl]methyl]ethanamine
CID 65364721

Frequently Asked Questions

What is the IUPAC name of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine (CID 106704541) is N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine is CCCNCc1ccc(OC)c(OCOCC(F)(F)F)c1.
What is the InChIKey of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine?
The InChIKey is AXMWNCPIVHVNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-3-6-18-8-11-4-5-12(19-2)13(7-11)21-10-20-9-14(15,16)17/h4-5,7,18H,3,6,8-10H2,1-2H3.
What are the key properties of N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine?
N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine has a molecular weight of 307.31 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-methoxy-3-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 106704541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).