1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine

C16H14F2N2S — CID 105016124

IUPAC1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
SMILESNC(Cc1ccc(F)c(F)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14F2N2S/c17-12-6-5-10(8-13(12)18)7-11(19)9-16-20-14-3-1-2-4-15(14)21-16/h1-6,8,11H,7,9,19H2
InChIKeyNRLXNBCCCJDVTP-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.69
Rot. Bonds4

About 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine

1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine (PubChem CID 105016124) has the molecular formula C16H14F2N2S and a molecular weight of 304.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
PubChem CID105016124
Molecular FormulaC16H14F2N2S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine
SMILESNC(Cc1ccc(F)c(F)c1)Cc1nc2ccccc2s1
InChIInChI=1S/C16H14F2N2S/c17-12-6-5-10(8-13(12)18)7-11(19)9-16-20-14-3-1-2-4-15(14)21-16/h1-6,8,11H,7,9,19H2
InChIKeyNRLXNBCCCJDVTP-UHFFFAOYSA-N
XLogP3.69
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-(3,4-dichlorophenyl)propan-2-amine
CID 79826359
1-(1,3-benzothiazol-2-yl)-4-phenylbutan-2-amine
CID 43118679
2-(1,3-benzothiazol-2-yl)-1-(2,3,4-trifluorophenyl)ethanamine
CID 79754913
2-(1,3-benzothiazol-2-yl)-1-(3-bromo-4-fluorophenyl)ethanamine
CID 82809666
1-(1,3-benzothiazol-2-yl)pentan-2-amine
CID 43118668
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-methoxypropan-2-amine
CID 63197747
1-(1,3-benzothiazol-2-yl)-3-(4-chlorophenoxy)propan-2-amine
CID 105169677
2-(3,4-difluorophenyl)-1-quinolin-2-ylethanamine
CID 82910390
2-[2-chloro-2-(4-chlorophenyl)ethyl]-1,3-benzothiazole
CID 66459136
1-(1,3-benzothiazol-2-yl)-4-(2,2-difluoroethoxy)butan-2-amine
CID 103148841

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine (CID 105016124) is 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine is NC(Cc1ccc(F)c(F)c1)Cc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine?
The InChIKey is NRLXNBCCCJDVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N2S/c17-12-6-5-10(8-13(12)18)7-11(19)9-16-20-14-3-1-2-4-15(14)21-16/h1-6,8,11H,7,9,19H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine?
1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine has a molecular weight of 304.37 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-(3,4-difluorophenyl)propan-2-amine is sourced from PubChem (CID 105016124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).