1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one

C18H24ClF3N2O — CID 174630025

IUPAC1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one
SMILES[H]/N=C\CC(C)(CCC(C)(C)C)C(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C18H24ClF3N2O/c1-16(2,3)5-6-17(4,7-8-23)15(25)11-9-12(18(20,21)22)14(24)13(19)10-11/h8-10,23H,5-7,24H2,1-4H3/b23-8-
InChIKeyLDWBQZKOJWADMV-NYAPKIOYSA-N
MW376.85 g/mol
LogP6.00
Rot. Bonds6

About 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one

1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one (PubChem CID 174630025) has the molecular formula C18H24ClF3N2O and a molecular weight of 376.85 g/mol. Its IUPAC name is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one.

Molecular Properties

Compound Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one
PubChem CID174630025
Molecular FormulaC18H24ClF3N2O
Molecular Weight376.85 g/mol
Exact Mass376.15
IUPAC Name1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one
SMILES[H]/N=C\CC(C)(CCC(C)(C)C)C(=O)c1cc(Cl)c(N)c(C(F)(F)F)c1
InChIInChI=1S/C18H24ClF3N2O/c1-16(2,3)5-6-17(4,7-8-23)15(25)11-9-12(18(20,21)22)14(24)13(19)10-11/h8-10,23H,5-7,24H2,1-4H3/b23-8-
InChIKeyLDWBQZKOJWADMV-NYAPKIOYSA-N
XLogP6.00
TPSA66.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.85
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-Amino-3-chloro-5-(trifluoromethyl)phenyl)ethanone
CID 13355511
(2-Amino-5-chloro-4-fluoro-3-methanimidoylphenyl)-(3,3-difluoro-1-methylcyclobutyl)methanone
CID 134373644
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(tert-butylamino)ethanone
CID 13355601
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(cycloheptylamino)ethanone
CID 13355608
2-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-oxoacetaldehyde
CID 15067184
4'-Amino-2-tert.butylamino-3'-chloro-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765862
4'-Amino-3'-chloro-2-isopropylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765863
2-Amino-1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-cyclopentylethanone
CID 22765869
4'-Amino-3'-chloro-2-tert.pentylamino-5'-trifluoromethyl-acetophenone hydrochloride
CID 22765890
[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-[3-(3,3-dimethylbutyl)pyrrolidin-3-yl]methanone
CID 44547483
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropan-1-one
CID 68263290
1-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[hydroxy(propan-2-yl)amino]propan-1-one
CID 140544047

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one?
The IUPAC name of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one (CID 174630025) is 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one.
What is the SMILES notation for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one?
The canonical SMILES for 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one is [H]/N=C\CC(C)(CCC(C)(C)C)C(=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-(2-iminoethyl)-2,5,5-trimethylhexan-1-one?
The InChIKey is LDWBQZKOJWADMV-NYAPKIOYSA-N. The full InChI is InChI=1S/C18H24ClF3N2O/c1-16(2,3)5-6-17(4,7-8-23)15(25)11-9-12(18(20,21)22)14(24)13(19)10-11/h8-10,23H,5-7,24H2,1-4H3/b23-8-.
What are the key properties of 1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one?
1-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-(2-iminoethyl)-2,5,5-trimethylhexan-1-one has a molecular weight of 376.85 g/mol, XLogP of 6.00, 6 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-(2-iminoethyl)-2,5,5-trimethylhexan-1-one is sourced from PubChem (CID 174630025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).