1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride

C13H17Cl2F3N2O — CID 22765862

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H
InChIKeyKPLOOXXOJPJUTI-UHFFFAOYSA-N
MW345.19 g/mol
LogP3.93
Rot. Bonds3

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride (PubChem CID 22765862) has the molecular formula C13H17Cl2F3N2O and a molecular weight of 345.19 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
PubChem CID22765862
Molecular FormulaC13H17Cl2F3N2O
Molecular Weight345.19 g/mol
Exact Mass344.07
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl
InChIInChI=1S/C13H16ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H
InChIKeyKPLOOXXOJPJUTI-UHFFFAOYSA-N
XLogP3.93
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.19
LogP ≤ 53.93
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-(tert-butylamino)ethanone;hydrochloride?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride (CID 22765862) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride is CC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1.Cl.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
The InChIKey is KPLOOXXOJPJUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O.ClH/c1-12(2,3)19-6-10(20)7-4-8(13(15,16)17)11(18)9(14)5-7;/h4-5,19H,6,18H2,1-3H3;1H.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone;hydrochloride has a molecular weight of 345.19 g/mol, XLogP of 3.93, 3 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-(tert-butylamino)ethanone;hydrochloride is sourced from PubChem (CID 22765862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).