(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine

C9H13F3N2S — CID 68749252

IUPAC(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2S/c1-3-5(2)7(13)8-14-6(4-15-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3/t5-,7-/m0/s1
InChIKeySXHCKODAPNVGLK-FSPLSTOPSA-N
MW238.28 g/mol
LogP3.21
Rot. Bonds3

About (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine

(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine (PubChem CID 68749252) has the molecular formula C9H13F3N2S and a molecular weight of 238.28 g/mol. Its IUPAC name is (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine.

Molecular Properties

Compound Name(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine
PubChem CID68749252
Molecular FormulaC9H13F3N2S
Molecular Weight238.28 g/mol
Exact Mass238.08
IUPAC Name(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine
SMILESCC[C@H](C)[C@H](N)c1nc(C(F)(F)F)cs1
InChIInChI=1S/C9H13F3N2S/c1-3-5(2)7(13)8-14-6(4-15-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3/t5-,7-/m0/s1
InChIKeySXHCKODAPNVGLK-FSPLSTOPSA-N
XLogP3.21
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine?
The IUPAC name of (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine (CID 68749252) is (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine.
What is the SMILES notation for (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine?
The canonical SMILES for (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine is CC[C@H](C)[C@H](N)c1nc(C(F)(F)F)cs1.
What is the InChIKey of (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine?
The InChIKey is SXHCKODAPNVGLK-FSPLSTOPSA-N. The full InChI is InChI=1S/C9H13F3N2S/c1-3-5(2)7(13)8-14-6(4-15-8)9(10,11)12/h4-5,7H,3,13H2,1-2H3/t5-,7-/m0/s1.
What are the key properties of (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine?
(1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine has a molecular weight of 238.28 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-2-methyl-1-[4-(trifluoromethyl)-1,3-thiazol-2-yl]butan-1-amine is sourced from PubChem (CID 68749252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).