1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

C14H17F3N2O — CID 174870012

IUPAC1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC1c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-2-13(20)19-7-3-4-12(19)10-6-5-9(18)8-11(10)14(15,16)17/h5-6,8,12H,2-4,7,18H2,1H3
InChIKeyPIXJNHFFMDKHQR-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.36
Rot. Bonds2

About 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one

1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 174870012) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
PubChem CID174870012
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCC1c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C14H17F3N2O/c1-2-13(20)19-7-3-4-12(19)10-6-5-9(18)8-11(10)14(15,16)17/h5-6,8,12H,2-4,7,18H2,1H3
InChIKeyPIXJNHFFMDKHQR-UHFFFAOYSA-N
XLogP3.36
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one (CID 174870012) is 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCCC1c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is PIXJNHFFMDKHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-2-13(20)19-7-3-4-12(19)10-6-5-9(18)8-11(10)14(15,16)17/h5-6,8,12H,2-4,7,18H2,1H3.
What are the key properties of 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one?
1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 286.30 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-amino-2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 174870012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).