3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one

C14H18F3NO3 — CID 116593633

IUPAC3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-20-8-2-3-12(18)13(19)9-10-4-6-11(7-5-10)21-14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3
InChIKeyJUNOUGQNLZPQEB-UHFFFAOYSA-N
MW305.30 g/mol
LogP2.45
Rot. Bonds8

About 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one

3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one (PubChem CID 116593633) has the molecular formula C14H18F3NO3 and a molecular weight of 305.30 g/mol. Its IUPAC name is 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one.

Molecular Properties

Compound Name3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
PubChem CID116593633
Molecular FormulaC14H18F3NO3
Molecular Weight305.30 g/mol
Exact Mass305.12
IUPAC Name3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
SMILESCOCCCC(N)C(=O)Cc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H18F3NO3/c1-20-8-2-3-12(18)13(19)9-10-4-6-11(7-5-10)21-14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3
InChIKeyJUNOUGQNLZPQEB-UHFFFAOYSA-N
XLogP2.45
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 59159515
(2R)-2-amino-3-methoxy-N-[[4-(trifluoromethoxy)phenyl]methyl]propanamide;hydrochloride
CID 54757279
3-amino-5-methoxy-1-(4-propan-2-ylphenyl)pentan-2-one
CID 116567406
2-methoxyethyl 4-(trifluoromethoxy)benzoate
CID 78831247
3-amino-1-(4-fluoro-2-methylphenyl)-6-methoxyhexan-2-one
CID 114350472
5-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one
CID 105090002
4-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-one
CID 62622266
3-amino-1-(3,4-dimethylphenyl)-5-methoxypentan-2-one
CID 116567369
3-amino-1,6-dimethoxyhexan-2-one
CID 116593700
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
3-hydroxy-3-methyl-1-[4-(trifluoromethoxy)phenyl]butan-2-one
CID 103446073
chloro (2S)-2-amino-3-[4-(trifluoromethoxy)phenyl]propanoate
CID 142758189

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The IUPAC name of 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one (CID 116593633) is 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one.
What is the SMILES notation for 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The canonical SMILES for 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one is COCCCC(N)C(=O)Cc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
The InChIKey is JUNOUGQNLZPQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3NO3/c1-20-8-2-3-12(18)13(19)9-10-4-6-11(7-5-10)21-14(15,16)17/h4-7,12H,2-3,8-9,18H2,1H3.
What are the key properties of 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one?
3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one has a molecular weight of 305.30 g/mol, XLogP of 2.45, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-methoxy-1-[4-(trifluoromethoxy)phenyl]hexan-2-one is sourced from PubChem (CID 116593633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).