2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid

C12H11F3N2O2 — CID 115071811

IUPAC2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
SMILESCn1c(C(N)C(=O)O)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C12H11F3N2O2/c1-17-8-4-2-3-7(12(13,14)15)6(8)5-9(17)10(16)11(18)19/h2-5,10H,16H2,1H3,(H,18,19)
InChIKeyBSYYKVCRPIMODA-UHFFFAOYSA-N
MW272.23 g/mol
LogP2.28
Rot. Bonds2

About 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid

2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid (PubChem CID 115071811) has the molecular formula C12H11F3N2O2 and a molecular weight of 272.23 g/mol. Its IUPAC name is 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
PubChem CID115071811
Molecular FormulaC12H11F3N2O2
Molecular Weight272.23 g/mol
Exact Mass272.08
IUPAC Name2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid
SMILESCn1c(C(N)C(=O)O)cc2c(C(F)(F)F)cccc21
InChIInChI=1S/C12H11F3N2O2/c1-17-8-4-2-3-7(12(13,14)15)6(8)5-9(17)10(16)11(18)19/h2-5,10H,16H2,1H3,(H,18,19)
InChIKeyBSYYKVCRPIMODA-UHFFFAOYSA-N
XLogP2.28
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid?
The IUPAC name of 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid (CID 115071811) is 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid?
The canonical SMILES for 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid is Cn1c(C(N)C(=O)O)cc2c(C(F)(F)F)cccc21.
What is the InChIKey of 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid?
The InChIKey is BSYYKVCRPIMODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2O2/c1-17-8-4-2-3-7(12(13,14)15)6(8)5-9(17)10(16)11(18)19/h2-5,10H,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid?
2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid has a molecular weight of 272.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[1-methyl-4-(trifluoromethyl)indol-2-yl]acetic acid is sourced from PubChem (CID 115071811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).