2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine

C13H18F3NO — CID 55205104

IUPAC2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3
InChIKeyLTVKNCXCQCLOJQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.39
Rot. Bonds6

About 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine

2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine (PubChem CID 55205104) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine.

Molecular Properties

Compound Name2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
PubChem CID55205104
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine
SMILESCCCCOc1ccc(CCN)cc1C(F)(F)F
InChIInChI=1S/C13H18F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3
InChIKeyLTVKNCXCQCLOJQ-UHFFFAOYSA-N
XLogP3.39
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-(diethylamino)ethoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 63320243
3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanamide
CID 63320724
2-(4-butoxy-3-ethoxyphenyl)ethanamine
CID 20982697
4-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]-2,2-dimethylbutanenitrile
CID 65252400
methyl 3-[4-(2-aminoethyl)-2-(trifluoromethyl)phenoxy]propanoate
CID 63949541
(2S)-4-[4-heptoxy-3-(trifluoromethyl)phenyl]butan-2-amine
CID 154553827
4-butyl-1-[3-(3,4-dichlorophenyl)propoxy]-2-(trifluoromethyl)benzene
CID 66596590
4-(chloromethyl)-1-pentoxy-2-(trifluoromethyl)benzene
CID 55224005
2-[4-but-2-ynoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 63320376
4-(chloromethyl)-1-octoxy-2-(trifluoromethyl)benzene
CID 63534406
2-[4-[(2S)-2-methoxypropoxy]-3-(trifluoromethyl)phenyl]ethanamine
CID 69293709
1-[4-pentoxy-3-(trifluoromethyl)phenyl]propan-2-amine
CID 63320382

Frequently Asked Questions

What is the IUPAC name of 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine?
The IUPAC name of 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine (CID 55205104) is 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine.
What is the SMILES notation for 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine?
The canonical SMILES for 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine is CCCCOc1ccc(CCN)cc1C(F)(F)F.
What is the InChIKey of 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine?
The InChIKey is LTVKNCXCQCLOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-2-3-8-18-12-5-4-10(6-7-17)9-11(12)13(14,15)16/h4-5,9H,2-3,6-8,17H2,1H3.
What are the key properties of 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine?
2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine has a molecular weight of 261.29 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-butoxy-3-(trifluoromethyl)phenyl]ethanamine is sourced from PubChem (CID 55205104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).