[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine

C13H18F3NO2 — CID 65175971

IUPAC[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
SMILESCCOCCCOc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-2-18-6-3-7-19-12-5-4-10(9-17)8-11(12)13(14,15)16/h4-5,8H,2-3,6-7,9,17H2,1H3
InChIKeyXQOZWPABGXDCDO-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.97
Rot. Bonds7

About [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine

[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine (PubChem CID 65175971) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine.

Molecular Properties

Compound Name[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
PubChem CID65175971
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine
SMILESCCOCCCOc1ccc(CN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO2/c1-2-18-6-3-7-19-12-5-4-10(9-17)8-11(12)13(14,15)16/h4-5,8H,2-3,6-7,9,17H2,1H3
InChIKeyXQOZWPABGXDCDO-UHFFFAOYSA-N
XLogP2.97
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.97
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

[4-(2-methylsulfonylethoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63319742
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 55205104
[4-(3-ethoxypropoxy)-3-nitrophenyl]methanamine
CID 65176012
[4-(2-ethylhexoxy)-3-(trifluoromethyl)phenyl]methanamine
CID 63484790
1-ethoxy-4-ethyl-2-(trifluoromethyl)benzene
CID 118314791
1-[4-(3-fluoropropoxy)-3-(trifluoromethyl)phenyl]butan-2-amine
CID 81114854
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
4-(bromomethyl)-1-(3-methoxypropoxy)-2-(trifluoromethyl)benzene
CID 63320546
4-(chloromethyl)-1-propoxy-2-(trifluoromethyl)benzene
CID 63320761
[3-(3-ethoxypropoxy)phenyl]methanamine
CID 43253998
[4-pyrimidin-2-yloxy-3-(trifluoromethyl)phenyl]methanamine
CID 115468310
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?
The IUPAC name of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine (CID 65175971) is [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine.
What is the SMILES notation for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?
The canonical SMILES for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine is CCOCCCOc1ccc(CN)cc1C(F)(F)F.
What is the InChIKey of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?
The InChIKey is XQOZWPABGXDCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-2-18-6-3-7-19-12-5-4-10(9-17)8-11(12)13(14,15)16/h4-5,8H,2-3,6-7,9,17H2,1H3.
What are the key properties of [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine?
[4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine has a molecular weight of 277.29 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethoxypropoxy)-3-(trifluoromethyl)phenyl]methanamine is sourced from PubChem (CID 65175971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).