(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'}

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Related Compounds

N-(4-methyl-1,3-thiazol-2-yl)-2-phenylbutanamide
CID 2915996
(4-Methyl-thiazol-2-yl)-p-tolyl-amine
CID 786458
2-[(4-Isopropylphenylamino)thiazol-4-yl]acetic acid
CID 7066096
N-(4-tert-butylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 58624281
N-(4-ethylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 89033252
DF2755A
CID 45110932
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(2-fluorophenyl)acetamide
CID 2114071
4-methyl-N-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 2118762
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-2-(3-fluorophenyl)acetamide
CID 4802718
N-(4-hexylphenyl)-4-methyl-1,3-thiazol-2-amine
CID 137638264
4-methyl-N-(4-propan-2-ylphenyl)-1,3-thiazol-2-amine
CID 137639552
2-[2-(4-Butylanilino)-1,3-thiazol-4-yl]acetamide
CID 137639821

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).