2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile

C14H10BrClF3N3O2 — CID 175297160

IUPAC2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile
SMILESN#CCn1c(Br)c(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C14H10BrClF3N3O2/c15-12-11(8-1-3-9(16)4-2-8)22(7-10(23)14(17,18)19)13(24)21(12)6-5-20/h1-4,10,23H,6-7H2
InChIKeyOUAPAMJSUCXADJ-UHFFFAOYSA-N
MW424.60 g/mol
LogP3.18
Rot. Bonds4

About 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile

2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile (PubChem CID 175297160) has the molecular formula C14H10BrClF3N3O2 and a molecular weight of 424.60 g/mol. Its IUPAC name is 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile
PubChem CID175297160
Molecular FormulaC14H10BrClF3N3O2
Molecular Weight424.60 g/mol
Exact Mass422.96
IUPAC Name2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile
SMILESN#CCn1c(Br)c(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O
InChIInChI=1S/C14H10BrClF3N3O2/c15-12-11(8-1-3-9(16)4-2-8)22(7-10(23)14(17,18)19)13(24)21(12)6-5-20/h1-4,10,23H,6-7H2
InChIKeyOUAPAMJSUCXADJ-UHFFFAOYSA-N
XLogP3.18
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.60
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile?
The IUPAC name of 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile (CID 175297160) is 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile?
The canonical SMILES for 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile is N#CCn1c(Br)c(-c2ccc(Cl)cc2)n(CC(O)C(F)(F)F)c1=O.
What is the InChIKey of 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile?
The InChIKey is OUAPAMJSUCXADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrClF3N3O2/c15-12-11(8-1-3-9(16)4-2-8)22(7-10(23)14(17,18)19)13(24)21(12)6-5-20/h1-4,10,23H,6-7H2.
What are the key properties of 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile?
2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile has a molecular weight of 424.60 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-4-(4-chlorophenyl)-2-oxo-3-(3,3,3-trifluoro-2-hydroxypropyl)imidazol-1-yl]acetonitrile is sourced from PubChem (CID 175297160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).