2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid

C17H18F3NO2S — CID 122040038

IUPAC2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23)
InChIKeyRONXETNDKPNLBK-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.73
Rot. Bonds7

About 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid

2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid (PubChem CID 122040038) has the molecular formula C17H18F3NO2S and a molecular weight of 357.40 g/mol. Its IUPAC name is 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
PubChem CID122040038
Molecular FormulaC17H18F3NO2S
Molecular Weight357.40 g/mol
Exact Mass357.10
IUPAC Name2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid
SMILESCCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1
InChIInChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23)
InChIKeyRONXETNDKPNLBK-UHFFFAOYSA-N
XLogP4.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid (CID 122040038) is 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid is CCCN(CC(=O)O)Cc1ccc(-c2ccc(C(F)(F)F)cc2)s1.
What is the InChIKey of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
The InChIKey is RONXETNDKPNLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO2S/c1-2-9-21(11-16(22)23)10-14-7-8-15(24-14)12-3-5-13(6-4-12)17(18,19)20/h3-8H,2,9-11H2,1H3,(H,22,23).
What are the key properties of 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid?
2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid has a molecular weight of 357.40 g/mol, XLogP of 4.73, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[propyl-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methyl]amino]acetic acid is sourced from PubChem (CID 122040038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).