1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one

C12H14F3NO2 — CID 83988078

IUPAC1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCCCC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H14F3NO2/c1-2-3-4-11(17)9-7-8(5-6-10(9)16)18-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyHZLKRASVHPYWOI-UHFFFAOYSA-N
MW261.24 g/mol
LogP3.54
Rot. Bonds5

About 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one

1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one (PubChem CID 83988078) has the molecular formula C12H14F3NO2 and a molecular weight of 261.24 g/mol. Its IUPAC name is 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one.

Molecular Properties

Compound Name1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
PubChem CID83988078
Molecular FormulaC12H14F3NO2
Molecular Weight261.24 g/mol
Exact Mass261.10
IUPAC Name1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one
SMILESCCCCC(=O)c1cc(OC(F)(F)F)ccc1N
InChIInChI=1S/C12H14F3NO2/c1-2-3-4-11(17)9-7-8(5-6-10(9)16)18-12(13,14)15/h5-7H,2-4,16H2,1H3
InChIKeyHZLKRASVHPYWOI-UHFFFAOYSA-N
XLogP3.54
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-ethoxyphenyl)pentan-1-one
CID 83987894
1-(4-amino-3-pentanoylphenyl)pentan-1-one
CID 101270148
1-[2-amino-5-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethanone
CID 98460898
1-(2-amino-5-ethoxyphenyl)butan-1-one
CID 83987893
3-bromo-1-[2-ethoxy-5-(trifluoromethoxy)phenyl]propan-1-one
CID 134624533
1-(2-amino-5-propoxyphenyl)butan-1-one
CID 112541199
[2-amino-5-(trifluoromethoxy)phenyl]-phenylmethanone
CID 767339
1-[4-(trifluoromethoxy)phenyl]nonan-1-one
CID 114966864
1-(2-amino-5-phenylphenyl)pentan-1-one
CID 83988023
1-[2,5-bis(trifluoromethoxy)phenyl]propan-1-one
CID 118807482
1-(2-amino-5-methylphenyl)nonan-1-one
CID 116581263
1-(2-amino-5-fluorophenyl)-2-[4-(trifluoromethoxy)phenyl]ethanone
CID 66660404

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one?
The IUPAC name of 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one (CID 83988078) is 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one.
What is the SMILES notation for 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one?
The canonical SMILES for 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one is CCCCC(=O)c1cc(OC(F)(F)F)ccc1N.
What is the InChIKey of 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one?
The InChIKey is HZLKRASVHPYWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO2/c1-2-3-4-11(17)9-7-8(5-6-10(9)16)18-12(13,14)15/h5-7H,2-4,16H2,1H3.
What are the key properties of 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one?
1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one has a molecular weight of 261.24 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-5-(trifluoromethoxy)phenyl]pentan-1-one is sourced from PubChem (CID 83988078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).