N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine

C14H20F3NO2 — CID 106704675

IUPACN-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(OCOCC(F)(F)F)c(CNC(C)C)c1
InChIInChI=1S/C14H20F3NO2/c1-10(2)18-7-12-6-11(3)4-5-13(12)20-9-19-8-14(15,16)17/h4-6,10,18H,7-9H2,1-3H3
InChIKeyCBNWCSGXQVRIAS-UHFFFAOYSA-N
MW291.31 g/mol
LogP3.41
Rot. Bonds7

About N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine

N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine (PubChem CID 106704675) has the molecular formula C14H20F3NO2 and a molecular weight of 291.31 g/mol. Its IUPAC name is N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
PubChem CID106704675
Molecular FormulaC14H20F3NO2
Molecular Weight291.31 g/mol
Exact Mass291.14
IUPAC NameN-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(OCOCC(F)(F)F)c(CNC(C)C)c1
InChIInChI=1S/C14H20F3NO2/c1-10(2)18-7-12-6-11(3)4-5-13(12)20-9-19-8-14(15,16)17/h4-6,10,18H,7-9H2,1-3H3
InChIKeyCBNWCSGXQVRIAS-UHFFFAOYSA-N
XLogP3.41
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[[2-(3-fluoropropoxy)-5-methylphenyl]methyl]propan-2-amine
CID 81105702
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
N-methyl-1-[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methanamine
CID 63323237
N-[[2-(4-methoxybutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 104647081
N-[[5-methyl-2-(2-propan-2-yloxyethoxy)phenyl]methyl]propan-2-amine
CID 63326742
1-[5-fluoro-2-(2,2,2-trifluoroethoxymethoxy)phenyl]-N-methylmethanamine
CID 107695379
N-[[2-[2-(dimethylamino)ethoxy]-5-methylphenyl]methyl]propan-2-amine
CID 55204171
N-[[2-(3-methoxy-3-methylbutoxy)-5-methylphenyl]methyl]propan-2-amine
CID 103032811
N-[[5-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]ethanamine
CID 63323168
N,N-dimethyl-3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]propanamide
CID 63323400
N-tert-butyl-2-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]acetamide
CID 63326538
N-[[2-(ethoxymethoxy)-5-methoxyphenyl]methyl]propan-2-amine
CID 65364769

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine (CID 106704675) is N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine is Cc1ccc(OCOCC(F)(F)F)c(CNC(C)C)c1.
What is the InChIKey of N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine?
The InChIKey is CBNWCSGXQVRIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO2/c1-10(2)18-7-12-6-11(3)4-5-13(12)20-9-19-8-14(15,16)17/h4-6,10,18H,7-9H2,1-3H3.
What are the key properties of N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine?
N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine has a molecular weight of 291.31 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 106704675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).