2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid

C12H14F3N3O3 — CID 167819286

IUPAC2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-17-7-3-1-2-4-8(7)18(11)6-9(19)16-5-10(20)21/h1-6H2,(H,16,19)(H,20,21)
InChIKeyVXLJIFBPWMSCDE-UHFFFAOYSA-N
MW305.26 g/mol
LogP0.98
Rot. Bonds4

About 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid

2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid (PubChem CID 167819286) has the molecular formula C12H14F3N3O3 and a molecular weight of 305.26 g/mol. Its IUPAC name is 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid
PubChem CID167819286
Molecular FormulaC12H14F3N3O3
Molecular Weight305.26 g/mol
Exact Mass305.10
IUPAC Name2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)Cn1c(C(F)(F)F)nc2c1CCCC2
InChIInChI=1S/C12H14F3N3O3/c13-12(14,15)11-17-7-3-1-2-4-8(7)18(11)6-9(19)16-5-10(20)21/h1-6H2,(H,16,19)(H,20,21)
InChIKeyVXLJIFBPWMSCDE-UHFFFAOYSA-N
XLogP0.98
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.26
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid (CID 167819286) is 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid is O=C(O)CNC(=O)Cn1c(C(F)(F)F)nc2c1CCCC2.
What is the InChIKey of 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid?
The InChIKey is VXLJIFBPWMSCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O3/c13-12(14,15)11-17-7-3-1-2-4-8(7)18(11)6-9(19)16-5-10(20)21/h1-6H2,(H,16,19)(H,20,21).
What are the key properties of 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid?
2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid has a molecular weight of 305.26 g/mol, XLogP of 0.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(trifluoromethyl)-4,5,6,7-tetrahydrobenzimidazol-1-yl]acetyl]amino]acetic acid is sourced from PubChem (CID 167819286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).