2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine

C21H36Cl3N3O2 — CID 19868551

IUPAC2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine
SMILESN/C(=N\C1CCCCC1)N(C1CCCCC1)C1CCCCC1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H35N3.C2HCl3O2/c20-19(21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h16-18H,1-15H2,(H2,20,21);(H,6,7)
InChIKeyUPGNHEZNACERAL-UHFFFAOYSA-N
MW468.90 g/mol
LogP6.04
Rot. Bonds3

About 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine

2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine (PubChem CID 19868551) has the molecular formula C21H36Cl3N3O2 and a molecular weight of 468.90 g/mol. Its IUPAC name is 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine.

Molecular Properties

Compound Name2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine
PubChem CID19868551
Molecular FormulaC21H36Cl3N3O2
Molecular Weight468.90 g/mol
Exact Mass467.19
IUPAC Name2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine
SMILESN/C(=N\C1CCCCC1)N(C1CCCCC1)C1CCCCC1.O=C(O)C(Cl)(Cl)Cl
InChIInChI=1S/C19H35N3.C2HCl3O2/c20-19(21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h16-18H,1-15H2,(H2,20,21);(H,6,7)
InChIKeyUPGNHEZNACERAL-UHFFFAOYSA-N
XLogP6.04
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.90
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine?
The IUPAC name of 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine (CID 19868551) is 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine.
What is the SMILES notation for 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine?
The canonical SMILES for 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine is N/C(=N\C1CCCCC1)N(C1CCCCC1)C1CCCCC1.O=C(O)C(Cl)(Cl)Cl.
What is the InChIKey of 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine?
The InChIKey is UPGNHEZNACERAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35N3.C2HCl3O2/c20-19(21-16-10-4-1-5-11-16)22(17-12-6-2-7-13-17)18-14-8-3-9-15-18;3-2(4,5)1(6)7/h16-18H,1-15H2,(H2,20,21);(H,6,7).
What are the key properties of 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine?
2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine has a molecular weight of 468.90 g/mol, XLogP of 6.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trichloroacetic acid;1,1,2-tricyclohexylguanidine is sourced from PubChem (CID 19868551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).