2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid

C14H13F3N2O2S — CID 120913274

IUPAC2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
SMILESCC(NCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C14H13F3N2O2S/c1-8(13(20)21)18-6-11-7-22-12(19-11)9-2-4-10(5-3-9)14(15,16)17/h2-5,7-8,18H,6H2,1H3,(H,20,21)
InChIKeyNMKRAVNWZUDCBW-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.39
Rot. Bonds5

About 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid

2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid (PubChem CID 120913274) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
PubChem CID120913274
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid
SMILESCC(NCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O
InChIInChI=1S/C14H13F3N2O2S/c1-8(13(20)21)18-6-11-7-22-12(19-11)9-2-4-10(5-3-9)14(15,16)17/h2-5,7-8,18H,6H2,1H3,(H,20,21)
InChIKeyNMKRAVNWZUDCBW-UHFFFAOYSA-N
XLogP3.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-methyl-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]butanamide
CID 120501859
N-methyl-1-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methanamine
CID 7164660
N-methyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152275
(2R)-3-methyl-2-[[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 142371255
N-propan-2-yl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152022
2,2-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]butanoic acid
CID 122126973
2-amino-N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]pentanamide
CID 119338432
7-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]heptanoic acid
CID 99796613
N-methoxy-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 43054605
N-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methyl]cyclopropanamine
CID 60716130
3-[4-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842742
N-propyl-2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]acetamide
CID 18152160

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid?
The IUPAC name of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid (CID 120913274) is 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid?
The canonical SMILES for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid is CC(NCc1csc(-c2ccc(C(F)(F)F)cc2)n1)C(=O)O.
What is the InChIKey of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid?
The InChIKey is NMKRAVNWZUDCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-8(13(20)21)18-6-11-7-22-12(19-11)9-2-4-10(5-3-9)14(15,16)17/h2-5,7-8,18H,6H2,1H3,(H,20,21).
What are the key properties of 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid?
2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid has a molecular weight of 330.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]propanoic acid is sourced from PubChem (CID 120913274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).