1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone

C17H12ClF3N2O — CID 112534129

IUPAC1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
SMILESNc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O/c18-12-3-1-10(2-4-12)7-16(24)23-14-6-5-13(22)8-11(14)9-15(23)17(19,20)21/h1-6,8-9H,7,22H2
InChIKeyBHRVQASTNGYFIV-UHFFFAOYSA-N
MW352.74 g/mol
LogP4.78
Rot. Bonds2

About 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone

1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone (PubChem CID 112534129) has the molecular formula C17H12ClF3N2O and a molecular weight of 352.74 g/mol. Its IUPAC name is 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone.

Molecular Properties

Compound Name1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
PubChem CID112534129
Molecular FormulaC17H12ClF3N2O
Molecular Weight352.74 g/mol
Exact Mass352.06
IUPAC Name1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone
SMILESNc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C17H12ClF3N2O/c18-12-3-1-10(2-4-12)7-16(24)23-14-6-5-13(22)8-11(14)9-15(23)17(19,20)21/h1-6,8-9H,7,22H2
InChIKeyBHRVQASTNGYFIV-UHFFFAOYSA-N
XLogP4.78
TPSA48.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.74
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(furan-2-yl)ethanone
CID 112534085
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2,2-dimethylpropan-1-one
CID 112534151
[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-chlorophenyl)methanone
CID 112534117
[5-amino-2-(trifluoromethyl)indol-1-yl]-(3-methylphenyl)methanone
CID 112534114
6-amino-3-[2-(4-fluorophenyl)acetyl]-1H-benzimidazol-2-one
CID 110723961
5-amino-1-[(2,5-dichlorophenyl)methyl]-N-(3-hydroxy-2,2-dimethylpropyl)indole-2-carboxamide
CID 89319669
7-amino-1-[2-(4-fluorophenyl)acetyl]-3-methylquinolin-2-one
CID 110668303
2-(4-chlorophenyl)acetate
CID 5460378
2-[(4-chlorophenyl)methyl]-2-fluoropropane-1,3-diamine
CID 122239721
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
(4-chlorophenyl)methyl 2-(4-aminophenyl)acetate
CID 61323404
1,3-bis(4-chlorophenyl)propan-2-one
CID 11097890

Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone?
The IUPAC name of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone (CID 112534129) is 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone.
What is the SMILES notation for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone?
The canonical SMILES for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone is Nc1ccc2c(c1)cc(C(F)(F)F)n2C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone?
The InChIKey is BHRVQASTNGYFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O/c18-12-3-1-10(2-4-12)7-16(24)23-14-6-5-13(22)8-11(14)9-15(23)17(19,20)21/h1-6,8-9H,7,22H2.
What are the key properties of 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone?
1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone has a molecular weight of 352.74 g/mol, XLogP of 4.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-2-(trifluoromethyl)indol-1-yl]-2-(4-chlorophenyl)ethanone is sourced from PubChem (CID 112534129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).