[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone

C13H15F3N2O — CID 138911089

IUPAC[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-5-4-9(8-11(10)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,17H2
InChIKeyHWIKDQXWIQQISA-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.91
Rot. Bonds1

About [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone

[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone (PubChem CID 138911089) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
PubChem CID138911089
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
SMILESNc1cc(C(=O)N2CCCCC2)ccc1C(F)(F)F
InChIInChI=1S/C13H15F3N2O/c14-13(15,16)10-5-4-9(8-11(10)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,17H2
InChIKeyHWIKDQXWIQQISA-UHFFFAOYSA-N
XLogP2.91
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-piperidin-1-ylmethanone
CID 171933212
(3-amino-4-hydroxyphenyl)-piperidin-1-ylmethanone
CID 53007694
[3-amino-4-(2,2,2-trifluoroethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 171933209
[3-amino-4-(trifluoromethyl)phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 172649573
3-amino-4-(trifluoromethyl)benzamide
CID 70566293
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
[4-(azocane-1-carbonyl)phenyl]-(azocan-1-yl)methanone
CID 3317192
[4-amino-3-(trifluoromethyl)phenyl]-(3-methylpiperidin-1-yl)methanone
CID 62155715
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(4-amino-3-propan-2-ylphenyl)-pyrrolidin-1-ylmethanone
CID 162420392

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The IUPAC name of [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone (CID 138911089) is [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone.
What is the SMILES notation for [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The canonical SMILES for [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone is Nc1cc(C(=O)N2CCCCC2)ccc1C(F)(F)F.
What is the InChIKey of [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
The InChIKey is HWIKDQXWIQQISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c14-13(15,16)10-5-4-9(8-11(10)17)12(19)18-6-2-1-3-7-18/h4-5,8H,1-3,6-7,17H2.
What are the key properties of [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone?
[3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone has a molecular weight of 272.27 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone is sourced from PubChem (CID 138911089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).