N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine

C17H20F3IN2S — CID 175558139

IUPACN-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1Nc1cccc2c(C(F)C(F)F)c(I)sc12
InChIInChI=1S/C17H20F3IN2S/c1-9-8-23(2)7-6-11(9)22-12-5-3-4-10-13(14(18)16(19)20)17(21)24-15(10)12/h3-5,9,11,14,16,22H,6-8H2,1-2H3
InChIKeyKXYFKVGWYZUSMZ-UHFFFAOYSA-N
MW468.33 g/mol
LogP5.53
Rot. Bonds4

About N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine

N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine (PubChem CID 175558139) has the molecular formula C17H20F3IN2S and a molecular weight of 468.33 g/mol. Its IUPAC name is N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine.

Molecular Properties

Compound NameN-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine
PubChem CID175558139
Molecular FormulaC17H20F3IN2S
Molecular Weight468.33 g/mol
Exact Mass468.03
IUPAC NameN-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine
SMILESCC1CN(C)CCC1Nc1cccc2c(C(F)C(F)F)c(I)sc12
InChIInChI=1S/C17H20F3IN2S/c1-9-8-23(2)7-6-11(9)22-12-5-3-4-10-13(14(18)16(19)20)17(21)24-15(10)12/h3-5,9,11,14,16,22H,6-8H2,1-2H3
InChIKeyKXYFKVGWYZUSMZ-UHFFFAOYSA-N
XLogP5.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.33
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-N'-hydroxy-3-(1,2,2-trifluoroethyl)-1-benzothiophene-2-carboximidamide
CID 175541102
3-fluoro-N-[2-[3-[2-(fluoromethoxy)-4-phosphorosoanilino]prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1-methylpiperidin-4-amine
CID 175558189
1,3-dimethyl-N-[2-(trifluoromethyl)phenyl]piperidin-4-amine
CID 114504908
1-tert-butyl-N-[3-[7-[(3-fluoro-1-methylpiperidin-4-yl)amino]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-2-yl]prop-2-ynyl]pyrrole-3-carboxamide
CID 175558207
1-methyl-N-[2-[3-(4-phosphorosoanilino)prop-1-ynyl]-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]piperidin-4-amine
CID 175558238
(3R,4S)-1,3-dimethyl-N-phenylpiperidin-4-amine
CID 15541148
2-[1-[(1,3-dimethylpiperidin-4-yl)amino]ethyl]benzene-1,3-diol
CID 107711309
1,3-dimethyl-N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 114504833
8-N-(1,3-dimethylpiperidin-4-yl)quinoline-5,8-diamine
CID 114502970
N-(1,3-dimethylpiperidin-4-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 115770250
3-[(1,3-dimethylpiperidin-4-yl)amino]pyridine-2-carboxylic acid
CID 114506019
(3R,4R)-1,3-dimethyl-N-[(1S)-1-phenylethyl]piperidin-4-amine
CID 11172331

Frequently Asked Questions

What is the IUPAC name of N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine?
The IUPAC name of N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine (CID 175558139) is N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine.
What is the SMILES notation for N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine?
The canonical SMILES for N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine is CC1CN(C)CCC1Nc1cccc2c(C(F)C(F)F)c(I)sc12.
What is the InChIKey of N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine?
The InChIKey is KXYFKVGWYZUSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3IN2S/c1-9-8-23(2)7-6-11(9)22-12-5-3-4-10-13(14(18)16(19)20)17(21)24-15(10)12/h3-5,9,11,14,16,22H,6-8H2,1-2H3.
What are the key properties of N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine?
N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine has a molecular weight of 468.33 g/mol, XLogP of 5.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-iodo-3-(1,2,2-trifluoroethyl)-1-benzothiophen-7-yl]-1,3-dimethylpiperidin-4-amine is sourced from PubChem (CID 175558139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).