1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole

C16H18ClFN2O2 — CID 25143217

IUPAC1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18ClFN2O2/c17-14-3-1-13(2-4-14)5-6-16(11-20-8-7-19-12-20)21-10-15(9-18)22-16/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyUDVNHSKNWZLJCD-HZPDHXFCSA-N
MW324.78 g/mol
LogP3.25
Rot. Bonds6

About 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole

1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole (PubChem CID 25143217) has the molecular formula C16H18ClFN2O2 and a molecular weight of 324.78 g/mol. Its IUPAC name is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole.

Molecular Properties

Compound Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole
PubChem CID25143217
Molecular FormulaC16H18ClFN2O2
Molecular Weight324.78 g/mol
Exact Mass324.10
IUPAC Name1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole
SMILESFC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIInChI=1S/C16H18ClFN2O2/c17-14-3-1-13(2-4-14)5-6-16(11-20-8-7-19-12-20)21-10-15(9-18)22-16/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1
InChIKeyUDVNHSKNWZLJCD-HZPDHXFCSA-N
XLogP3.25
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.78
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The IUPAC name of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole (CID 25143217) is 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole.
What is the SMILES notation for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The canonical SMILES for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole is FC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1.
What is the InChIKey of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
The InChIKey is UDVNHSKNWZLJCD-HZPDHXFCSA-N. The full InChI is InChI=1S/C16H18ClFN2O2/c17-14-3-1-13(2-4-14)5-6-16(11-20-8-7-19-12-20)21-10-15(9-18)22-16/h1-4,7-8,12,15H,5-6,9-11H2/t15-,16-/m1/s1.
What are the key properties of 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole?
1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole has a molecular weight of 324.78 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(fluoromethyl)-1,3-dioxolan-2-yl]methyl]imidazole is sourced from PubChem (CID 25143217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).