3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

C15H17F3N2O — CID 114489256

IUPAC3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESNc1cccc(CCC(=O)N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-6-8-20(9-7-12)14(21)5-4-11-2-1-3-13(19)10-11/h1-3,6,10H,4-5,7-9,19H2
InChIKeyFIAOCGZKSQILJS-UHFFFAOYSA-N
MW298.31 g/mol
LogP2.92
Rot. Bonds3

About 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one

3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (PubChem CID 114489256) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
PubChem CID114489256
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
SMILESNc1cccc(CCC(=O)N2CC=C(C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)12-6-8-20(9-7-12)14(21)5-4-11-2-1-3-13(19)10-11/h1-3,6,10H,4-5,7-9,19H2
InChIKeyFIAOCGZKSQILJS-UHFFFAOYSA-N
XLogP2.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 115341158
3-(3-aminophenyl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one
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3-(3-aminophenyl)-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
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CID 107210628
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CID 103493837
3-(3-aminophenyl)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 112623821
1-[3-(3-aminophenyl)propanoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 115341444
methyl 1-[3-(3-aminophenyl)propanoyl]piperidine-3-carboxylate
CID 115533094
7-[3-(3-aminophenyl)propanoyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 79094685
3-(3-aminophenyl)-1-(2,6-dimethylpiperidin-1-yl)propan-1-one
CID 43309137
3-(3-aminophenyl)-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409448

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The IUPAC name of 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one (CID 114489256) is 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one.
What is the SMILES notation for 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The canonical SMILES for 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is Nc1cccc(CCC(=O)N2CC=C(C(F)(F)F)CC2)c1.
What is the InChIKey of 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
The InChIKey is FIAOCGZKSQILJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)12-6-8-20(9-7-12)14(21)5-4-11-2-1-3-13(19)10-11/h1-3,6,10H,4-5,7-9,19H2.
What are the key properties of 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one?
3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one has a molecular weight of 298.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one is sourced from PubChem (CID 114489256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).