2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine

C13H18F3NO — CID 116717498

IUPAC2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
SMILESCCCC(OCC)C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13H,3-5,17H2,1-2H3
InChIKeyALNTXMCJFREMCI-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.31
Rot. Bonds6

About 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine

2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine (PubChem CID 116717498) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine.

Molecular Properties

Compound Name2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
PubChem CID116717498
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine
SMILESCCCC(OCC)C(N)c1ccc(F)c(F)c1F
InChIInChI=1S/C13H18F3NO/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13H,3-5,17H2,1-2H3
InChIKeyALNTXMCJFREMCI-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-ol
CID 116711321
1-(2,4-dimethylphenyl)-2-ethoxypentan-1-amine
CID 116717431
2-ethoxy-N-methyl-1-(2,3,4-trifluorophenyl)propan-1-amine
CID 64532781
1-(4-chloro-2-fluorophenyl)-2-ethoxybutan-1-amine
CID 116716265
(1S,2R)-1-amino-1-(2,3,4-trifluorophenyl)butan-2-ol
CID 131568050
(1R)-1-(2,3,4-trifluorophenyl)pentan-1-amine;hydrochloride
CID 171205782
1-(2,3-difluoro-4-methylphenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 107513831
ethyl 2-(2,3,4-trifluorophenyl)propanoate
CID 117047580
[2-propyl-1-(2,3,4-trifluorophenyl)pentyl]hydrazine
CID 105305658
(1S)-1-amino-1-(2,3,4-trifluorophenyl)propan-2-ol
CID 130658777
[2-ethoxy-1-(2-fluoro-5-methylphenyl)pentyl]hydrazine
CID 105271295
1-(4-chloro-2-fluorophenyl)-2-ethoxy-N-ethylpentan-1-amine
CID 116717986

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The IUPAC name of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine (CID 116717498) is 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine.
What is the SMILES notation for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The canonical SMILES for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine is CCCC(OCC)C(N)c1ccc(F)c(F)c1F.
What is the InChIKey of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine?
The InChIKey is ALNTXMCJFREMCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-5-10(18-4-2)13(17)8-6-7-9(14)12(16)11(8)15/h6-7,10,13H,3-5,17H2,1-2H3.
What are the key properties of 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine?
2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine has a molecular weight of 261.29 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-(2,3,4-trifluorophenyl)pentan-1-amine is sourced from PubChem (CID 116717498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).