1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol

C16H24F3NO — CID 115518399

IUPAC1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCC(C)Cc1ccc(C(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-12(2)10-13-4-6-14(7-5-13)15(21)11-20-9-3-8-16(17,18)19/h4-7,12,15,20-21H,3,8-11H2,1-2H3
InChIKeyRIHMDKOVVMJKFQ-UHFFFAOYSA-N
MW303.37 g/mol
LogP3.85
Rot. Bonds8

About 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol

1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol (PubChem CID 115518399) has the molecular formula C16H24F3NO and a molecular weight of 303.37 g/mol. Its IUPAC name is 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol.

Molecular Properties

Compound Name1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol
PubChem CID115518399
Molecular FormulaC16H24F3NO
Molecular Weight303.37 g/mol
Exact Mass303.18
IUPAC Name1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol
SMILESCC(C)Cc1ccc(C(O)CNCCCC(F)(F)F)cc1
InChIInChI=1S/C16H24F3NO/c1-12(2)10-13-4-6-14(7-5-13)15(21)11-20-9-3-8-16(17,18)19/h4-7,12,15,20-21H,3,8-11H2,1-2H3
InChIKeyRIHMDKOVVMJKFQ-UHFFFAOYSA-N
XLogP3.85
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 53.85
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

1-[4-(2-methylpropyl)phenyl]-2-(pentylamino)ethanol
CID 60896684
5-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]pentan-2-ol
CID 106130457
5-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-methylpentan-1-ol
CID 106160005
1-(4-methylsulfonylphenyl)-2-(4,4,4-trifluorobutylamino)ethanol
CID 115518341
1-(4-propan-2-ylphenyl)-2-(3,3,3-trifluoropropylamino)ethanol
CID 63227305
1-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]propan-2-ol
CID 60909721
2-(2-methoxyethylamino)-1-[4-(2-methylpropyl)phenyl]ethanol
CID 60904141
1-[4-(2-methylpropyl)phenyl]-2-(2,3,3-trimethylbutylamino)ethanol
CID 83142065
1-thiophen-3-yl-2-(4,4,4-trifluorobutylamino)ethanol
CID 106435115
1-[4-(2-methylpropyl)phenyl]-2-(prop-2-ynylamino)ethanol
CID 60903530
1-[4-(2-methylpropyl)phenyl]-2-(propan-2-ylamino)ethanol
CID 60903668
4-[[2-hydroxy-2-[4-(2-methylpropyl)phenyl]ethyl]amino]-3-methylbutan-1-ol
CID 66091850

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The IUPAC name of 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol (CID 115518399) is 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol.
What is the SMILES notation for 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The canonical SMILES for 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol is CC(C)Cc1ccc(C(O)CNCCCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol?
The InChIKey is RIHMDKOVVMJKFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3NO/c1-12(2)10-13-4-6-14(7-5-13)15(21)11-20-9-3-8-16(17,18)19/h4-7,12,15,20-21H,3,8-11H2,1-2H3.
What are the key properties of 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol?
1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol has a molecular weight of 303.37 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methylpropyl)phenyl]-2-(4,4,4-trifluorobutylamino)ethanol is sourced from PubChem (CID 115518399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).