4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine

C16H16F2N2S — CID 167463754

IUPAC4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCC1CN(Cc2cc(F)cc(F)c2)c2cc(N)ccc2S1
InChIInChI=1S/C16H16F2N2S/c1-10-8-20(9-11-4-12(17)6-13(18)5-11)15-7-14(19)2-3-16(15)21-10/h2-7,10H,8-9,19H2,1H3
InChIKeyFUPMPMORIDZPNZ-UHFFFAOYSA-N
MW306.38 g/mol
LogP4.05
Rot. Bonds2

About 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine

4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine (PubChem CID 167463754) has the molecular formula C16H16F2N2S and a molecular weight of 306.38 g/mol. Its IUPAC name is 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine.

Molecular Properties

Compound Name4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine
PubChem CID167463754
Molecular FormulaC16H16F2N2S
Molecular Weight306.38 g/mol
Exact Mass306.10
IUPAC Name4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine
SMILESCC1CN(Cc2cc(F)cc(F)c2)c2cc(N)ccc2S1
InChIInChI=1S/C16H16F2N2S/c1-10-8-20(9-11-4-12(17)6-13(18)5-11)15-7-14(19)2-3-16(15)21-10/h2-7,10H,8-9,19H2,1H3
InChIKeyFUPMPMORIDZPNZ-UHFFFAOYSA-N
XLogP4.05
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The IUPAC name of 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine (CID 167463754) is 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine.
What is the SMILES notation for 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The canonical SMILES for 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine is CC1CN(Cc2cc(F)cc(F)c2)c2cc(N)ccc2S1.
What is the InChIKey of 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine?
The InChIKey is FUPMPMORIDZPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N2S/c1-10-8-20(9-11-4-12(17)6-13(18)5-11)15-7-14(19)2-3-16(15)21-10/h2-7,10H,8-9,19H2,1H3.
What are the key properties of 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine?
4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine has a molecular weight of 306.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,5-difluorophenyl)methyl]-2-methyl-2,3-dihydro-1,4-benzothiazin-6-amine is sourced from PubChem (CID 167463754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).