[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine

C14H15F2N3S — CID 82545028

IUPAC[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1csc(CN2Cc3c(F)cc(F)cc3C2CN)n1
InChIInChI=1S/C14H15F2N3S/c1-8-7-20-14(18-8)6-19-5-11-10(13(19)4-17)2-9(15)3-12(11)16/h2-3,7,13H,4-6,17H2,1H3
InChIKeyLTTIJEFPQMEUJW-UHFFFAOYSA-N
MW295.36 g/mol
LogP2.75
Rot. Bonds3

About [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine

[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine (PubChem CID 82545028) has the molecular formula C14H15F2N3S and a molecular weight of 295.36 g/mol. Its IUPAC name is [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine.

Molecular Properties

Compound Name[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
PubChem CID82545028
Molecular FormulaC14H15F2N3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine
SMILESCc1csc(CN2Cc3c(F)cc(F)cc3C2CN)n1
InChIInChI=1S/C14H15F2N3S/c1-8-7-20-14(18-8)6-19-5-11-10(13(19)4-17)2-9(15)3-12(11)16/h2-3,7,13H,4-6,17H2,1H3
InChIKeyLTTIJEFPQMEUJW-UHFFFAOYSA-N
XLogP2.75
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The IUPAC name of [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine (CID 82545028) is [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine.
What is the SMILES notation for [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The canonical SMILES for [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine is Cc1csc(CN2Cc3c(F)cc(F)cc3C2CN)n1.
What is the InChIKey of [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
The InChIKey is LTTIJEFPQMEUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2N3S/c1-8-7-20-14(18-8)6-19-5-11-10(13(19)4-17)2-9(15)3-12(11)16/h2-3,7,13H,4-6,17H2,1H3.
What are the key properties of [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine?
[4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine has a molecular weight of 295.36 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,6-difluoro-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,3-dihydroisoindol-1-yl]methanamine is sourced from PubChem (CID 82545028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).