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

C13H16ClF3N2O — CID 13355601

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O/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
InChIKeyPAPPRVQWESCDJD-UHFFFAOYSA-N
MW308.73 g/mol
LogP3.51
Rot. Bonds3

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

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone (PubChem CID 13355601) has the molecular formula C13H16ClF3N2O and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
PubChem CID13355601
Molecular FormulaC13H16ClF3N2O
Molecular Weight308.73 g/mol
Exact Mass308.09
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
SMILESCC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C13H16ClF3N2O/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
InChIKeyPAPPRVQWESCDJD-UHFFFAOYSA-N
XLogP3.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-Amino-3-chlorophenyl)(2-isobutylpyrrolidin-2-yl)methanone
CID 49865876
(4-Amino-3-chlorophenyl)(2-propylpyrrolidin-2-yl)methanone
CID 49865875
1-(4-Amino-3,5-dichlorophenyl)-2-(tert-butylamino)ethan-1-one
CID 3015899
Ethanone, 1-(4-amino-3,5-dichlorophenyl)-2-((1,1-dimethylethyl)amino)-, hydrochloride (1:?)
CID 3015898
1-(4-Amino-3-chloro-5-(trifluoromethyl)phenyl)ethanone
CID 13355511
Threoamino-bupropion
CID 129847034
4-amino-3-chloro-N-[(R)-[(2R)-1-methylpiperidin-2-yl]-phenylmethyl]-5-(trifluoromethyl)benzamide
CID 12087487
4'-Amino-3'-chloro-2-cyclopropylamino-5'-trifluoromethyl-acetophenone
CID 13355599
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopentylamino)ethanone
CID 13355606
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclohexylamino)ethanone
CID 13355607
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone
CID 13355608
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cyclopropylmethylamino)ethanone
CID 13355609

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone (CID 13355601) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone is CC(C)(C)NCC(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1.
What is the InChIKey of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
The InChIKey is PAPPRVQWESCDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClF3N2O/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.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone has a molecular weight of 308.73 g/mol, XLogP of 3.51, 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 is sourced from PubChem (CID 13355601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).