4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

C18H26F3N3O4 — CID 166301739

IUPAC4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(NCCn2cnc3c2CCCC3)CC1
InChIInChI=1S/C16H25N3O2.C2HF3O2/c20-16(21)12-5-7-13(8-6-12)17-9-10-19-11-18-14-3-1-2-4-15(14)19;3-2(4,5)1(6)7/h11-13,17H,1-10H2,(H,20,21);(H,6,7)
InChIKeyDFPCGYNIEALYFY-UHFFFAOYSA-N
MW405.42 g/mol
LogP2.63
Rot. Bonds5

About 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid

4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 166301739) has the molecular formula C18H26F3N3O4 and a molecular weight of 405.42 g/mol. Its IUPAC name is 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID166301739
Molecular FormulaC18H26F3N3O4
Molecular Weight405.42 g/mol
Exact Mass405.19
IUPAC Name4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)C1CCC(NCCn2cnc3c2CCCC3)CC1
InChIInChI=1S/C16H25N3O2.C2HF3O2/c20-16(21)12-5-7-13(8-6-12)17-9-10-19-11-18-14-3-1-2-4-15(14)19;3-2(4,5)1(6)7/h11-13,17H,1-10H2,(H,20,21);(H,6,7)
InChIKeyDFPCGYNIEALYFY-UHFFFAOYSA-N
XLogP2.63
TPSA104.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid (CID 166301739) is 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)C1CCC(NCCn2cnc3c2CCCC3)CC1.
What is the InChIKey of 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DFPCGYNIEALYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2.C2HF3O2/c20-16(21)12-5-7-13(8-6-12)17-9-10-19-11-18-14-3-1-2-4-15(14)19;3-2(4,5)1(6)7/h11-13,17H,1-10H2,(H,20,21);(H,6,7).
What are the key properties of 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid?
4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 405.42 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,5,6,7-tetrahydrobenzimidazol-1-yl)ethylamino]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166301739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).