(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole

C18H17F2N3 — CID 153430443

IUPAC(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(C)ccc1C
InChIInChI=1S/C18H17F2N3/c1-10-6-7-11(2)14(8-10)23-12(3)22(5)18-15(23)9-13(19)17(21-4)16(18)20/h6-9,12H,1-3,5H3/t12-/m0/s1
InChIKeyNWDZAMYYBVUOEY-LBPRGKRZSA-N
MW313.35 g/mol
LogP5.07
Rot. Bonds1

About (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole

(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole (PubChem CID 153430443) has the molecular formula C18H17F2N3 and a molecular weight of 313.35 g/mol. Its IUPAC name is (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole.

Molecular Properties

Compound Name(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole
PubChem CID153430443
Molecular FormulaC18H17F2N3
Molecular Weight313.35 g/mol
Exact Mass313.14
IUPAC Name(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole
SMILES[C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(C)ccc1C
InChIInChI=1S/C18H17F2N3/c1-10-6-7-11(2)14(8-10)23-12(3)22(5)18-15(23)9-13(19)17(21-4)16(18)20/h6-9,12H,1-3,5H3/t12-/m0/s1
InChIKeyNWDZAMYYBVUOEY-LBPRGKRZSA-N
XLogP5.07
TPSA10.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.35
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole?
The IUPAC name of (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole (CID 153430443) is (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole.
What is the SMILES notation for (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole?
The canonical SMILES for (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole is [C-]#[N+]c1c(F)cc2c(c1F)N(C)[C@H](C)N2c1cc(C)ccc1C.
What is the InChIKey of (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole?
The InChIKey is NWDZAMYYBVUOEY-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H17F2N3/c1-10-6-7-11(2)14(8-10)23-12(3)22(5)18-15(23)9-13(19)17(21-4)16(18)20/h6-9,12H,1-3,5H3/t12-/m0/s1.
What are the key properties of (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole?
(2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole has a molecular weight of 313.35 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2,5-dimethylphenyl)-4,6-difluoro-5-isocyano-2,3-dimethyl-2H-benzimidazole is sourced from PubChem (CID 153430443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).