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

C15H22F3NO2 — CID 106704787

IUPACN-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OCOCC(F)(F)F)c(C)c1
InChIInChI=1S/C15H22F3NO2/c1-4-7-19-12(3)13-5-6-14(11(2)8-13)21-10-20-9-15(16,17)18/h5-6,8,12,19H,4,7,9-10H2,1-3H3
InChIKeyLGDKVZIZUQTHJN-UHFFFAOYSA-N
MW305.34 g/mol
LogP3.97
Rot. Bonds8

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

N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 106704787) has the molecular formula C15H22F3NO2 and a molecular weight of 305.34 g/mol. Its IUPAC name is N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine
PubChem CID106704787
Molecular FormulaC15H22F3NO2
Molecular Weight305.34 g/mol
Exact Mass305.16
IUPAC NameN-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(OCOCC(F)(F)F)c(C)c1
InChIInChI=1S/C15H22F3NO2/c1-4-7-19-12(3)13-5-6-14(11(2)8-13)21-10-20-9-15(16,17)18/h5-6,8,12,19H,4,7,9-10H2,1-3H3
InChIKeyLGDKVZIZUQTHJN-UHFFFAOYSA-N
XLogP3.97
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 53.97
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-[1-[3-methoxy-4-(2,2,2-trifluoroethoxy)phenyl]ethyl]propan-1-amine
CID 43279496
N-[1-[4-(cyclopropylmethoxy)-3-methylphenyl]ethyl]propan-1-amine
CID 113386847
N,N-dimethyl-3-[2-methyl-4-[1-(propylamino)ethyl]phenoxy]propan-1-amine
CID 114524933
N-[1-(3-fluoro-4-methylphenyl)ethyl]propan-1-amine
CID 60820092
N-[1-(3,4-dipropoxyphenyl)ethyl]propan-1-amine
CID 43108101
1-(4-ethoxy-3-methylphenyl)-N-methylethanamine
CID 82491203
3-[[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114492396
N-[[6-methyl-3-(2,2,2-trifluoroethoxymethoxy)-2-pyridinyl]methyl]propan-1-amine
CID 106704703
1-(3-bromo-4-methoxyphenyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]ethanamine
CID 63826770
N-[1-[3-fluoro-4-(2-propoxyethoxy)phenyl]ethyl]propan-1-amine
CID 63685288
N-[[5-methyl-2-(2,2,2-trifluoroethoxymethoxy)phenyl]methyl]propan-2-amine
CID 106704675
1-[2-fluoro-4-[1-(propylamino)ethyl]phenoxy]-2-methylbutan-2-ol
CID 114492395

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine (CID 106704787) is N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(OCOCC(F)(F)F)c(C)c1.
What is the InChIKey of N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is LGDKVZIZUQTHJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3NO2/c1-4-7-19-12(3)13-5-6-14(11(2)8-13)21-10-20-9-15(16,17)18/h5-6,8,12,19H,4,7,9-10H2,1-3H3.
What are the key properties of N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 305.34 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-methyl-4-(2,2,2-trifluoroethoxymethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 106704787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).