1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine

C13H16F2N2OS — CID 103148841

IUPAC1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16F2N2OS/c14-12(15)8-18-6-5-9(16)7-13-17-10-3-1-2-4-11(10)19-13/h1-4,9,12H,5-8,16H2
InChIKeyVCXIFSQYSLEBGP-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.84
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine

1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine (PubChem CID 103148841) has the molecular formula C13H16F2N2OS and a molecular weight of 286.35 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
PubChem CID103148841
Molecular FormulaC13H16F2N2OS
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
SMILESNC(CCOCC(F)F)Cc1nc2ccccc2s1
InChIInChI=1S/C13H16F2N2OS/c14-12(15)8-18-6-5-9(16)7-13-17-10-3-1-2-4-11(10)19-13/h1-4,9,12H,5-8,16H2
InChIKeyVCXIFSQYSLEBGP-UHFFFAOYSA-N
XLogP2.84
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-propoxypropan-2-amine
CID 79818856
1-(1,3-benzothiazol-2-yl)-3-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
CID 43118679
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
1-(1,3-benzothiazol-2-yl)-4-pyridin-3-ylbutan-2-amine
CID 105169783
[1-(1,3-benzothiazol-2-yl)-4-ethoxybutan-2-yl]hydrazine
CID 105325137
1-(1,3-benzothiazol-2-yl)-3-(2-bromophenyl)propan-2-amine
CID 79819344
1-(1,3-benzothiazol-2-yl)-3-(2-chlorophenyl)propan-2-amine
CID 79818773
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
CID 105016124
1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
3-(1,3-benzothiazol-2-yl)-2-fluoropropanoic acid
CID 79819155

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine (CID 103148841) is 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine is NC(CCOCC(F)F)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
The InChIKey is VCXIFSQYSLEBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2OS/c14-12(15)8-18-6-5-9(16)7-13-17-10-3-1-2-4-11(10)19-13/h1-4,9,12H,5-8,16H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine?
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine has a molecular weight of 286.35 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine is sourced from PubChem (CID 103148841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).