1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine

C13H17F4NO — CID 107523928

IUPAC1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
SMILESCC(OCCCC(F)(F)F)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H17F4NO/c1-9(19-8-2-7-13(15,16)17)12(18)10-3-5-11(14)6-4-10/h3-6,9,12H,2,7-8,18H2,1H3
InChIKeyKFFNUSJHJGOHLY-UHFFFAOYSA-N
MW279.28 g/mol
LogP3.57
Rot. Bonds6

About 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine

1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine (PubChem CID 107523928) has the molecular formula C13H17F4NO and a molecular weight of 279.28 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
PubChem CID107523928
Molecular FormulaC13H17F4NO
Molecular Weight279.28 g/mol
Exact Mass279.12
IUPAC Name1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine
SMILESCC(OCCCC(F)(F)F)C(N)c1ccc(F)cc1
InChIInChI=1S/C13H17F4NO/c1-9(19-8-2-7-13(15,16)17)12(18)10-3-5-11(14)6-4-10/h3-6,9,12H,2,7-8,18H2,1H3
InChIKeyKFFNUSJHJGOHLY-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.28
LogP ≤ 53.57
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-fluorophenyl)-2-(4,4,4-trifluorobutoxy)ethanamine
CID 82789383
1-[2-bromo-1-(4,4,4-trifluorobutoxy)ethyl]-4-fluorobenzene
CID 82791919
4-[1-(4,4,4-trifluorobutoxy)ethyl]aniline
CID 82789714
1-(4-ethylphenyl)-2-(4,4,4-trifluorobutoxy)propan-1-ol
CID 82789164
1-(4-ethylphenyl)-2-pentoxypropan-1-amine
CID 43310113
(1R)-1-(4-fluorophenyl)-2-methylbutan-1-amine
CID 131025596
(1S)-1-(4-fluorophenyl)-2-methylpropan-1-amine
CID 7129632
4,4,4-trifluoro-3-(4,4,4-trifluorobutoxy)butan-2-amine
CID 82788343
(1S)-1-[2-fluoro-6-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 82788790
1-(4-fluorophenyl)-2-phenoxypropan-1-amine
CID 16782575
2-(3-methylbutoxy)-1-(4-methylphenyl)propan-1-amine
CID 43183851
(1R)-1-(4-fluorophenyl)-2-methylpropan-1-amine;hydrochloride
CID 45072381

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The IUPAC name of 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine (CID 107523928) is 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine.
What is the SMILES notation for 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The canonical SMILES for 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine is CC(OCCCC(F)(F)F)C(N)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
The InChIKey is KFFNUSJHJGOHLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F4NO/c1-9(19-8-2-7-13(15,16)17)12(18)10-3-5-11(14)6-4-10/h3-6,9,12H,2,7-8,18H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine?
1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine has a molecular weight of 279.28 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-(4,4,4-trifluorobutoxy)propan-1-amine is sourced from PubChem (CID 107523928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).