(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal

C13H11F3N2OS — CID 87085958

IUPAC(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal
SMILESC[C@@H](C=O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C13H11F3N2OS/c1-8(6-19)9-2-4-10(5-3-9)17-12-18-11(7-20-12)13(14,15)16/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyGFEHHXXNWDVDTO-QMMMGPOBSA-N
MW300.31 g/mol
LogP4.21
Rot. Bonds4

About (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal

(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal (PubChem CID 87085958) has the molecular formula C13H11F3N2OS and a molecular weight of 300.31 g/mol. Its IUPAC name is (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal.

Molecular Properties

Compound Name(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal
PubChem CID87085958
Molecular FormulaC13H11F3N2OS
Molecular Weight300.31 g/mol
Exact Mass300.05
IUPAC Name(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal
SMILESC[C@@H](C=O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C13H11F3N2OS/c1-8(6-19)9-2-4-10(5-3-9)17-12-18-11(7-20-12)13(14,15)16/h2-8H,1H3,(H,17,18)/t8-/m0/s1
InChIKeyGFEHHXXNWDVDTO-QMMMGPOBSA-N
XLogP4.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal?
The IUPAC name of (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal (CID 87085958) is (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal.
What is the SMILES notation for (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal?
The canonical SMILES for (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal is C[C@@H](C=O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal?
The InChIKey is GFEHHXXNWDVDTO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11F3N2OS/c1-8(6-19)9-2-4-10(5-3-9)17-12-18-11(7-20-12)13(14,15)16/h2-8H,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal?
(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal has a molecular weight of 300.31 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal is sourced from PubChem (CID 87085958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).