1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C19H16Cl2F3N3O2 — CID 67057118

IUPAC1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2ncc(-c3ccccc3)[nH]2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15Cl2N3.C2HF3O2/c18-14-7-6-12(8-15(14)19)9-20-11-17-21-10-16(22-17)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-8,10,20H,9,11H2,(H,21,22);(H,6,7)
InChIKeyKTIGGQZHSSUFMY-UHFFFAOYSA-N
MW446.26 g/mol
LogP5.31
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 67057118) has the molecular formula C19H16Cl2F3N3O2 and a molecular weight of 446.26 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID67057118
Molecular FormulaC19H16Cl2F3N3O2
Molecular Weight446.26 g/mol
Exact Mass445.06
IUPAC Name1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESClc1ccc(CNCc2ncc(-c3ccccc3)[nH]2)cc1Cl.O=C(O)C(F)(F)F
InChIInChI=1S/C17H15Cl2N3.C2HF3O2/c18-14-7-6-12(8-15(14)19)9-20-11-17-21-10-16(22-17)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-8,10,20H,9,11H2,(H,21,22);(H,6,7)
InChIKeyKTIGGQZHSSUFMY-UHFFFAOYSA-N
XLogP5.31
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.26
LogP ≤ 55.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N1-[3-(3,4-Dichlorophenyl)-3-(pyridin-2-yl)-propyl]-N2-[3-(1H-imidazol-4-yl)propyl]-guanidine
CID 10094258
2-[5-(3,4-Dichloro-phenyl)-1H-imidazol-2-yl]-pyrazine
CID 44345737
3-[5-(3,4-Dichloro-phenyl)-1H-imidazol-2-yl]-pyridine
CID 44345853
4-[5-(3,4-Dichloro-phenyl)-1H-imidazol-2-yl]-pyridine
CID 44345933
2-[5-(3,4-Dichloro-phenyl)-1H-imidazol-2-yl]-pyridine
CID 44345934
5-(3,4-dichlorophenyl)-N-pentyl-1H-imidazol-2-amine
CID 53302869
4-(4-chlorophenyl)-2-phenyl-1H-imidazole
CID 12143260
4-(3-chlorophenyl)-2-phenyl-1H-imidazole
CID 16723427
4-[5-(3,4-Dichloro-phenyl)-2-phenyl-3H-imidazol-4-yl]-pyridine
CID 10595034
2-(2-chloro-6-fluorophenyl)-5-(4-chlorophenyl)-1H-imidazole
CID 52945866
1-(3-(4-(2,3-dichlorophenyl)-1H-imidazol-2-yl)benzyl)-4-fluoropiperidine
CID 53317423
1-(3-(4-(2,3-dichlorophenyl)-1H-imidazol-2-yl)benzyl)piperidine
CID 53319972

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 67057118) is 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Clc1ccc(CNCc2ncc(-c3ccccc3)[nH]2)cc1Cl.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is KTIGGQZHSSUFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3.C2HF3O2/c18-14-7-6-12(8-15(14)19)9-20-11-17-21-10-16(22-17)13-4-2-1-3-5-13;3-2(4,5)1(6)7/h1-8,10,20H,9,11H2,(H,21,22);(H,6,7).
What are the key properties of 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 446.26 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-N-[(5-phenyl-1H-imidazol-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67057118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).