(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

C13H14ClF3N2S — CID 79245942

IUPAC(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2c(Cl)cccc2C(F)(F)F)=N1
InChIInChI=1S/C13H14ClF3N2S/c1-7(2)10-6-20-12(18-10)19-11-8(13(15,16)17)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyMLGBYXUHWWOHJP-SNVBAGLBSA-N
MW322.78 g/mol
LogP4.90
Rot. Bonds2

About (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine

(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (PubChem CID 79245942) has the molecular formula C13H14ClF3N2S and a molecular weight of 322.78 g/mol. Its IUPAC name is (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.

Molecular Properties

Compound Name(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
PubChem CID79245942
Molecular FormulaC13H14ClF3N2S
Molecular Weight322.78 g/mol
Exact Mass322.05
IUPAC Name(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine
SMILESCC(C)[C@H]1CSC(Nc2c(Cl)cccc2C(F)(F)F)=N1
InChIInChI=1S/C13H14ClF3N2S/c1-7(2)10-6-20-12(18-10)19-11-8(13(15,16)17)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1
InChIKeyMLGBYXUHWWOHJP-SNVBAGLBSA-N
XLogP4.90
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.78
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The IUPAC name of (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine (CID 79245942) is (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine.
What is the SMILES notation for (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The canonical SMILES for (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is CC(C)[C@H]1CSC(Nc2c(Cl)cccc2C(F)(F)F)=N1.
What is the InChIKey of (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
The InChIKey is MLGBYXUHWWOHJP-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H14ClF3N2S/c1-7(2)10-6-20-12(18-10)19-11-8(13(15,16)17)4-3-5-9(11)14/h3-5,7,10H,6H2,1-2H3,(H,18,19)/t10-/m1/s1.
What are the key properties of (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine?
(4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine has a molecular weight of 322.78 g/mol, XLogP of 4.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[2-chloro-6-(trifluoromethyl)phenyl]-4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-amine is sourced from PubChem (CID 79245942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).