[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid

C19H17ClF3N3O2 — CID 174753957

IUPAC[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1-c1cccc(-c2ncc[nH]2)c1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3.C2HF3O2/c1-11-12(4-3-7-16(11)18)13-5-2-6-14(15(13)10-19)17-20-8-9-21-17;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H,20,21);(H,6,7)
InChIKeyXEBCZLNWQOOGTR-UHFFFAOYSA-N
MW411.81 g/mol
LogP4.80
Rot. Bonds3

About [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid

[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 174753957) has the molecular formula C19H17ClF3N3O2 and a molecular weight of 411.81 g/mol. Its IUPAC name is [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID174753957
Molecular FormulaC19H17ClF3N3O2
Molecular Weight411.81 g/mol
Exact Mass411.10
IUPAC Name[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCc1c(Cl)cccc1-c1cccc(-c2ncc[nH]2)c1CN.O=C(O)C(F)(F)F
InChIInChI=1S/C17H16ClN3.C2HF3O2/c1-11-12(4-3-7-16(11)18)13-5-2-6-14(15(13)10-19)17-20-8-9-21-17;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H,20,21);(H,6,7)
InChIKeyXEBCZLNWQOOGTR-UHFFFAOYSA-N
XLogP4.80
TPSA92.00 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.81
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid (CID 174753957) is [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid is Cc1c(Cl)cccc1-c1cccc(-c2ncc[nH]2)c1CN.O=C(O)C(F)(F)F.
What is the InChIKey of [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is XEBCZLNWQOOGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3.C2HF3O2/c1-11-12(4-3-7-16(11)18)13-5-2-6-14(15(13)10-19)17-20-8-9-21-17;3-2(4,5)1(6)7/h2-9H,10,19H2,1H3,(H,20,21);(H,6,7).
What are the key properties of [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid?
[2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 411.81 g/mol, XLogP of 4.80, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-2-methylphenyl)-6-(1H-imidazol-2-yl)phenyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174753957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).