N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine

C19H11F5N2S — CID 122468519

IUPACN-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
SMILESFc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1
InChIInChI=1S/C19H11F5N2S/c20-11-5-15(21)14-7-12(27-16(14)6-11)9-26-18-17(19(22,23)24)13-4-2-1-3-10(13)8-25-18/h1-8H,9H2,(H,25,26)
InChIKeyMKVLKQBTSNQMNZ-UHFFFAOYSA-N
MW394.37 g/mol
LogP6.36
Rot. Bonds3

About N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine

N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine (PubChem CID 122468519) has the molecular formula C19H11F5N2S and a molecular weight of 394.37 g/mol. Its IUPAC name is N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine.

Molecular Properties

Compound NameN-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
PubChem CID122468519
Molecular FormulaC19H11F5N2S
Molecular Weight394.37 g/mol
Exact Mass394.06
IUPAC NameN-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine
SMILESFc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1
InChIInChI=1S/C19H11F5N2S/c20-11-5-15(21)14-7-12(27-16(14)6-11)9-26-18-17(19(22,23)24)13-4-2-1-3-10(13)8-25-18/h1-8H,9H2,(H,25,26)
InChIKeyMKVLKQBTSNQMNZ-UHFFFAOYSA-N
XLogP6.36
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(thiophen-2-ylmethyl)-5-[2-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 3233382
3,5,6-Trifluoro-4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophen-2-yl]pyridin-2-amine
CID 118911853
1-[(3-Methyl-1-benzothiophen-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 2813358
3-{[(1-benzothien-2-ylmethyl)amino]methyl}-N,N-diethyl-2-pyridinamine
CID 28393533
N-(Benzo[b]thiophen-3-ylmethyl)-1-(5-(trifluoromethyl)pyridin-2-yl)pyrrolidin-3-amine
CID 168054066
2-Fluoro-4-(5-isoquinolin-4-ylthiophen-2-yl)benzenecarboximidamide
CID 164946306
5-[2-(2-Fluorophenyl)-1-benzothiophen-3-yl]pyrimidine
CID 154723285
5-[2-(4-Fluorophenyl)-1-benzothiophen-3-yl]pyrimidine
CID 154723286
N-benzyl-5-phenyl-3-thiophen-3-ylpyridin-2-amine
CID 101498646
2-(1-benzothiophen-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117086028
2-(1-benzothiophen-3-yl)-5-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidin-4-amine
CID 117087572
3-(4-fluorophenyl)-N-(thiophen-2-ylmethyl)thieno[3,2-c]pyridin-4-amine
CID 16122961

Frequently Asked Questions

What is the IUPAC name of N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The IUPAC name of N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine (CID 122468519) is N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine.
What is the SMILES notation for N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The canonical SMILES for N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine is Fc1cc(F)c2cc(CNc3ncc4ccccc4c3C(F)(F)F)sc2c1.
What is the InChIKey of N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
The InChIKey is MKVLKQBTSNQMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F5N2S/c20-11-5-15(21)14-7-12(27-16(14)6-11)9-26-18-17(19(22,23)24)13-4-2-1-3-10(13)8-25-18/h1-8H,9H2,(H,25,26).
What are the key properties of N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine?
N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine has a molecular weight of 394.37 g/mol, XLogP of 6.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-difluoro-1-benzothiophen-2-yl)methyl]-4-(trifluoromethyl)isoquinolin-3-amine is sourced from PubChem (CID 122468519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).