3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol

C12H16F3NO — CID 113326927

IUPAC3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
SMILESCC(NCCCC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C12H16F3NO/c1-9(10-4-2-5-11(17)8-10)16-7-3-6-12(13,14)15/h2,4-5,8-9,16-17H,3,6-7H2,1H3
InChIKeyRMLNAWUUMAAEJK-UHFFFAOYSA-N
MW247.26 g/mol
LogP3.39
Rot. Bonds5

About 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol

3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol (PubChem CID 113326927) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol.

Molecular Properties

Compound Name3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
PubChem CID113326927
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol
SMILESCC(NCCCC(F)(F)F)c1cccc(O)c1
InChIInChI=1S/C12H16F3NO/c1-9(10-4-2-5-11(17)8-10)16-7-3-6-12(13,14)15/h2,4-5,8-9,16-17H,3,6-7H2,1H3
InChIKeyRMLNAWUUMAAEJK-UHFFFAOYSA-N
XLogP3.39
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1R)-1-(3-bromophenyl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513834
5,5,5-trifluoro-N-[1-(3-methylphenyl)ethyl]pentan-1-amine
CID 115496246
3-[1-(3-propan-2-yloxypropylamino)ethyl]phenol
CID 43207421
4-[1-(4,4,4-trifluorobutylamino)ethyl]benzene-1,3-diol
CID 115516399
5-[1-(3,3,3-trifluoropropylamino)ethyl]benzene-1,3-diol
CID 107706521
4-[1-(5,5,5-trifluoropentylamino)ethyl]benzene-1,3-diol
CID 115517298
3-[1-(2,2-difluoroethylamino)ethyl]phenol
CID 115405831
3-[1-(2-phenylethylamino)ethyl]phenol
CID 43194109
3-[1-[3-(N-methylanilino)propylamino]ethyl]phenol
CID 43192320
2-methoxy-4-[1-(5,5,5-trifluoropentylamino)ethyl]phenol
CID 115516886
3-[1-(2,3,3-trimethylbutylamino)ethyl]phenol
CID 83141752
3-[1-[2-(4-chlorophenyl)ethylamino]ethyl]phenol
CID 43202444

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol?
The IUPAC name of 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol (CID 113326927) is 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol.
What is the SMILES notation for 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol?
The canonical SMILES for 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol is CC(NCCCC(F)(F)F)c1cccc(O)c1.
What is the InChIKey of 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol?
The InChIKey is RMLNAWUUMAAEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-9(10-4-2-5-11(17)8-10)16-7-3-6-12(13,14)15/h2,4-5,8-9,16-17H,3,6-7H2,1H3.
What are the key properties of 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol?
3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol has a molecular weight of 247.26 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4,4,4-trifluorobutylamino)ethyl]phenol is sourced from PubChem (CID 113326927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).