1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone

C12H12ClF3N2O — CID 13355599

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16/h3-4,7,18H,1-2,5,17H2
InChIKeyULSYKVBOZDNFSC-UHFFFAOYSA-N
MW292.69 g/mol
LogP2.88
Rot. Bonds4

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone (PubChem CID 13355599) has the molecular formula C12H12ClF3N2O and a molecular weight of 292.69 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone
PubChem CID13355599
Molecular FormulaC12H12ClF3N2O
Molecular Weight292.69 g/mol
Exact Mass292.06
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone
SMILESNc1c(Cl)cc(C(=O)CNC2CC2)cc1C(F)(F)F
InChIInChI=1S/C12H12ClF3N2O/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16/h3-4,7,18H,1-2,5,17H2
InChIKeyULSYKVBOZDNFSC-UHFFFAOYSA-N
XLogP2.88
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.69
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone (CID 13355599) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone is Nc1c(Cl)cc(C(=O)CNC2CC2)cc1C(F)(F)F.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone?
The InChIKey is ULSYKVBOZDNFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF3N2O/c13-9-4-6(10(19)5-18-7-1-2-7)3-8(11(9)17)12(14,15)16/h3-4,7,18H,1-2,5,17H2.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone has a molecular weight of 292.69 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylamino)ethanone is sourced from PubChem (CID 13355599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).