1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

C14H13Cl2F3N2O2 — CID 13208069

IUPAC1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)ccc1C1(Cn2ccnc2)OCCO1
InChIInChI=1S/C14H12ClF3N2O2.ClH/c15-10-1-2-11(12(7-10)14(16,17)18)13(21-5-6-22-13)8-20-4-3-19-9-20;/h1-4,7,9H,5-6,8H2;1H
InChIKeySTAZNPWXGRUWLE-UHFFFAOYSA-N
MW369.17 g/mol
LogP3.88
Rot. Bonds3

About 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride

1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (PubChem CID 13208069) has the molecular formula C14H13Cl2F3N2O2 and a molecular weight of 369.17 g/mol. Its IUPAC name is 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.

Molecular Properties

Compound Name1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
PubChem CID13208069
Molecular FormulaC14H13Cl2F3N2O2
Molecular Weight369.17 g/mol
Exact Mass368.03
IUPAC Name1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
SMILESCl.FC(F)(F)c1cc(Cl)ccc1C1(Cn2ccnc2)OCCO1
InChIInChI=1S/C14H12ClF3N2O2.ClH/c15-10-1-2-11(12(7-10)14(16,17)18)13(21-5-6-22-13)8-20-4-3-19-9-20;/h1-4,7,9H,5-6,8H2;1H
InChIKeySTAZNPWXGRUWLE-UHFFFAOYSA-N
XLogP3.88
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.17
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(2,4-dichlorophenyl)oxiran-2-yl]methyl]imidazole
CID 2783908
1-[[2-(2,4-difluorophenyl)oxiran-2-yl]methyl]imidazole
CID 22285361
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794639
[(2S,4S)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 794641
2-[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]ethanol
CID 13368471
4-[[(2S,4R)-2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]aniline;dihydrochloride
CID 70508334
1-[3-[2-(4-chlorophenyl)-1,3-dioxolan-2-yl]propyl]imidazole
CID 70545882
1-[[2-(2,4-dichlorophenyl)-4-(prop-2-enoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 21152259
1-[[(2S,4S)-2-(2,4-dichlorophenyl)-4-(ethoxymethyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 54343351
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
1-[[(2R,4S)-2-(2,4-difluorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methyl]imidazole
CID 10641295
1-[[4-[(3,5-dichlorophenoxy)methyl]-2-(2,4-dichlorophenyl)-1,3-dioxolan-2-yl]methyl]imidazole
CID 70590204

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The IUPAC name of 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride (CID 13208069) is 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride.
What is the SMILES notation for 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The canonical SMILES for 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is Cl.FC(F)(F)c1cc(Cl)ccc1C1(Cn2ccnc2)OCCO1.
What is the InChIKey of 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
The InChIKey is STAZNPWXGRUWLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF3N2O2.ClH/c15-10-1-2-11(12(7-10)14(16,17)18)13(21-5-6-22-13)8-20-4-3-19-9-20;/h1-4,7,9H,5-6,8H2;1H.
What are the key properties of 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride?
1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride has a molecular weight of 369.17 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[4-chloro-2-(trifluoromethyl)phenyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride is sourced from PubChem (CID 13208069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).