benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

C21H23ClF3NO6 — CID 69335046

IUPACbenzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H16F3N.C9H6O6.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1H
InChIKeyIKUQKXKQPQZMHP-UHFFFAOYSA-N
MW477.86 g/mol
LogP4.45
Rot. Bonds7

About benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride

benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (PubChem CID 69335046) has the molecular formula C21H23ClF3NO6 and a molecular weight of 477.86 g/mol. Its IUPAC name is benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.

Molecular Properties

Compound Namebenzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
PubChem CID69335046
Molecular FormulaC21H23ClF3NO6
Molecular Weight477.86 g/mol
Exact Mass477.12
IUPAC Namebenzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride
SMILESCCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H16F3N.C9H6O6.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1H
InChIKeyIKUQKXKQPQZMHP-UHFFFAOYSA-N
XLogP4.45
TPSA123.93 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.86
LogP ≤ 54.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The IUPAC name of benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride (CID 69335046) is benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride.
What is the SMILES notation for benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The canonical SMILES for benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is CCNC(C)Cc1cccc(C(F)(F)F)c1.Cl.O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1.
What is the InChIKey of benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
The InChIKey is IKUQKXKQPQZMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N.C9H6O6.ClH/c1-3-16-9(2)7-10-5-4-6-11(8-10)12(13,14)15;10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15;/h4-6,8-9,16H,3,7H2,1-2H3;1-3H,(H,10,11)(H,12,13)(H,14,15);1H.
What are the key properties of benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride?
benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride has a molecular weight of 477.86 g/mol, XLogP of 4.45, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,2,4-tricarboxylic acid;N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;hydrochloride is sourced from PubChem (CID 69335046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).