(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

C13H14F4N2O — CID 61102754

IUPAC(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCC(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C13H14F4N2O/c14-10-4-3-8(6-11(10)18)12(20)19-5-1-2-9(7-19)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2
InChIKeyJIFNPVBIGLHGPH-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.82
Rot. Bonds1

About (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone

(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (PubChem CID 61102754) has the molecular formula C13H14F4N2O and a molecular weight of 290.26 g/mol. Its IUPAC name is (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
PubChem CID61102754
Molecular FormulaC13H14F4N2O
Molecular Weight290.26 g/mol
Exact Mass290.10
IUPAC Name(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
SMILESNc1cc(C(=O)N2CCCC(C(F)(F)F)C2)ccc1F
InChIInChI=1S/C13H14F4N2O/c14-10-4-3-8(6-11(10)18)12(20)19-5-1-2-9(7-19)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2
InChIKeyJIFNPVBIGLHGPH-UHFFFAOYSA-N
XLogP2.82
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.82
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

(3-amino-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918239
(5-amino-2-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 61101822
(3-amino-4-fluorophenyl)-piperidin-1-ylmethanone
CID 39245269
(2-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 63110249
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(3-amino-4-fluorophenyl)methanone
CID 61107906
(3-bromo-4-chlorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 103841477
[3-iodo-4-(trifluoromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172647493
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
(4-ethynylphenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 170459096
[4-(chloromethyl)phenyl]-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 60918116
[3-(dimethylamino)phenyl]-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 94014765

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The IUPAC name of (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone (CID 61102754) is (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is Nc1cc(C(=O)N2CCCC(C(F)(F)F)C2)ccc1F.
What is the InChIKey of (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
The InChIKey is JIFNPVBIGLHGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F4N2O/c14-10-4-3-8(6-11(10)18)12(20)19-5-1-2-9(7-19)13(15,16)17/h3-4,6,9H,1-2,5,7,18H2.
What are the key properties of (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone?
(3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone has a molecular weight of 290.26 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-fluorophenyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 61102754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).