(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one

C24H14ClF13N2O — CID 135031564

IUPAC(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one
SMILESCc1ccccc1-n1ccnc1C(=O)[C@@H](c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H14ClF13N2O/c1-12-4-2-3-5-15(12)40-11-10-39-18(40)17(41)16(13-6-8-14(25)9-7-13)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h2-11,16H,1H3/t16-/m1/s1
InChIKeyOCSYNYMYNYYJCR-MRXNPFEDSA-N
MW628.82 g/mol
LogP8.54
Rot. Bonds9

About (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one

(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one (PubChem CID 135031564) has the molecular formula C24H14ClF13N2O and a molecular weight of 628.82 g/mol. Its IUPAC name is (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one
PubChem CID135031564
Molecular FormulaC24H14ClF13N2O
Molecular Weight628.82 g/mol
Exact Mass628.06
IUPAC Name(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one
SMILESCc1ccccc1-n1ccnc1C(=O)[C@@H](c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C24H14ClF13N2O/c1-12-4-2-3-5-15(12)40-11-10-39-18(40)17(41)16(13-6-8-14(25)9-7-13)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h2-11,16H,1H3/t16-/m1/s1
InChIKeyOCSYNYMYNYYJCR-MRXNPFEDSA-N
XLogP8.54
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one?
The IUPAC name of (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one (CID 135031564) is (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one.
What is the SMILES notation for (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one?
The canonical SMILES for (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one is Cc1ccccc1-n1ccnc1C(=O)[C@@H](c1ccc(Cl)cc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one?
The InChIKey is OCSYNYMYNYYJCR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H14ClF13N2O/c1-12-4-2-3-5-15(12)40-11-10-39-18(40)17(41)16(13-6-8-14(25)9-7-13)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)24(36,37)38/h2-11,16H,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one?
(2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one has a molecular weight of 628.82 g/mol, XLogP of 8.54, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-chlorophenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-1-[1-(2-methylphenyl)imidazol-2-yl]octan-1-one is sourced from PubChem (CID 135031564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).