(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride

C12H13ClF2N2S — CID 169132594

IUPAC(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1ccc(-c2scnc2C(F)F)cc1.Cl
InChIInChI=1S/C12H12F2N2S.ClH/c1-7(15)8-2-4-9(5-3-8)11-10(12(13)14)16-6-17-11;/h2-7,12H,15H2,1H3;1H/t7-;/m0./s1
InChIKeyDTNZOPOOCWHOCU-FJXQXJEOSA-N
MW290.77 g/mol
LogP4.19
Rot. Bonds3

About (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride

(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride (PubChem CID 169132594) has the molecular formula C12H13ClF2N2S and a molecular weight of 290.77 g/mol. Its IUPAC name is (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride
PubChem CID169132594
Molecular FormulaC12H13ClF2N2S
Molecular Weight290.77 g/mol
Exact Mass290.05
IUPAC Name(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride
SMILESC[C@H](N)c1ccc(-c2scnc2C(F)F)cc1.Cl
InChIInChI=1S/C12H12F2N2S.ClH/c1-7(15)8-2-4-9(5-3-8)11-10(12(13)14)16-6-17-11;/h2-7,12H,15H2,1H3;1H/t7-;/m0./s1
InChIKeyDTNZOPOOCWHOCU-FJXQXJEOSA-N
XLogP4.19
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.77
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride?
The IUPAC name of (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride (CID 169132594) is (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride.
What is the SMILES notation for (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride?
The canonical SMILES for (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride is C[C@H](N)c1ccc(-c2scnc2C(F)F)cc1.Cl.
What is the InChIKey of (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride?
The InChIKey is DTNZOPOOCWHOCU-FJXQXJEOSA-N. The full InChI is InChI=1S/C12H12F2N2S.ClH/c1-7(15)8-2-4-9(5-3-8)11-10(12(13)14)16-6-17-11;/h2-7,12H,15H2,1H3;1H/t7-;/m0./s1.
What are the key properties of (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride?
(1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride has a molecular weight of 290.77 g/mol, XLogP of 4.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[4-(difluoromethyl)-1,3-thiazol-5-yl]phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 169132594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).