1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one

C17H24F3NO2 — CID 69005997

IUPAC1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCC(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO2/c1-16(21,12-22)11-9-13-5-7-14(8-6-13)15(23)4-2-3-10-17(18,19)20/h5-8,22H,2-4,9-12,21H2,1H3
InChIKeyORLCKNCXHWNOCD-UHFFFAOYSA-N
MW331.38 g/mol
LogP3.63
Rot. Bonds9

About 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one

1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one (PubChem CID 69005997) has the molecular formula C17H24F3NO2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one.

Molecular Properties

Compound Name1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one
PubChem CID69005997
Molecular FormulaC17H24F3NO2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one
SMILESCC(N)(CO)CCc1ccc(C(=O)CCCCC(F)(F)F)cc1
InChIInChI=1S/C17H24F3NO2/c1-16(21,12-22)11-9-13-5-7-14(8-6-13)15(23)4-2-3-10-17(18,19)20/h5-8,22H,2-4,9-12,21H2,1H3
InChIKeyORLCKNCXHWNOCD-UHFFFAOYSA-N
XLogP3.63
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]octan-1-one
CID 10710924
[4-[2-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]ethyl]phenyl]-(4-fluorophenyl)methanone
CID 46195027
6-Hydroxy-1-[4-(trifluoromethyl)phenyl]hexan-1-one
CID 140219920
1-(4-((1R,3R)-3-amino-3-(hydroxymethyl)cyclopentyl)phenyl)-5-phenylpentan-1-one
CID 57554850
2,2-Difluoro-12-hydroxy-1-phenyldodecan-1-one
CID 10086880
1-[4-(5,5,5-Trifluoro-4-hydroxypentyl)phenyl]ethanone
CID 19738683
3-Amino-4,4,4-trifluoro-3-hydroxy-1-phenyl-2-propan-2-ylbutan-1-one
CID 23290079
[4-[4-[3-Amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 24852152
5-Amino-4-hydroxy-1-[3-(trifluoromethyl)phenyl]hexan-1-one
CID 57006451
[2-Amino-4-[4-[2-fluoro-4-(4-methylbenzoyl)phenyl]phenyl]-2-(hydroxymethyl)butyl] dihydrogen phosphate
CID 57624608
1-[4-[(3R)-3-amino-4-hydroxy-3-methylbutyl]phenyl]-6,6,6-trifluorohexan-1-one
CID 57935275
[4-[4-[3-Amino-3-(hydroxymethyl)-4-phosphorosooxybutyl]phenyl]-3-fluorophenyl]-(4-methylphenyl)methanone
CID 66737080

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one?
The IUPAC name of 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one (CID 69005997) is 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one.
What is the SMILES notation for 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one?
The canonical SMILES for 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one is CC(N)(CO)CCc1ccc(C(=O)CCCCC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one?
The InChIKey is ORLCKNCXHWNOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO2/c1-16(21,12-22)11-9-13-5-7-14(8-6-13)15(23)4-2-3-10-17(18,19)20/h5-8,22H,2-4,9-12,21H2,1H3.
What are the key properties of 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one?
1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one has a molecular weight of 331.38 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-amino-4-hydroxy-3-methylbutyl)phenyl]-6,6,6-trifluorohexan-1-one is sourced from PubChem (CID 69005997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).