2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole

C15H5F17N2O2 — CID 98047967

IUPAC2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@](F)(c1nc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)/t8-,10+/m1/s1
InChIKeyHPWPTXMMPBCRFQ-SCZZXKLOSA-N
MW568.18 g/mol
LogP6.89
Rot. Bonds7

About 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole

2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole (PubChem CID 98047967) has the molecular formula C15H5F17N2O2 and a molecular weight of 568.18 g/mol. Its IUPAC name is 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole
PubChem CID98047967
Molecular FormulaC15H5F17N2O2
Molecular Weight568.18 g/mol
Exact Mass568.01
IUPAC Name2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole
SMILESFC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@](F)(c1nc2ccccc2[nH]1)C(F)(F)F
InChIInChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)/t8-,10+/m1/s1
InChIKeyHPWPTXMMPBCRFQ-SCZZXKLOSA-N
XLogP6.89
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.18
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole with MolForge

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Related Compounds

2-[2-(1H-benzimidazol-2-yl)propan-2-yl]-1H-benzimidazole
CID 66628016
1H-benzimidazol-2-yl(difluoro)methanesulfonate
CID 5047631
phenyl (2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]propanoate
CID 95240524
2-[2-(2-fluorophenyl)propan-2-yl]-1H-benzimidazole
CID 149030200
1-amino-1-(1H-benzimidazol-2-yl)ethane-1,2-dithiol
CID 57302546
2-[4-[1,1,2,2-tetrafluoro-2-[1,1,1,2,3,3-hexafluoro-3-(1,2,2-trifluoroethenoxy)propan-2-yl]oxyethyl]phenyl]-1H-benzimidazole
CID 156866347
(2S)-2,3,3,3-tetrafluoro-2-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]-N-(1-methylbenzimidazol-2-yl)propanamide
CID 99689364
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-benzo[f]benzimidazole
CID 138756618
1-(5-amino-1,3-dimethylpyrazol-4-yl)-1-(1H-benzimidazol-2-yl)-2,2,2-trifluoroethanol
CID 101497115
2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole
CID 103208831
2-[1-(1H-benzimidazol-2-yl)-2,2,2-trifluoro-1-hydroxyethyl]-4-phenoxyphenol
CID 4918421
2-[(S)-fluoro(trifluoromethoxy)methyl]-1H-benzimidazole
CID 683205

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole?
The IUPAC name of 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole (CID 98047967) is 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole.
What is the SMILES notation for 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole?
The canonical SMILES for 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole is FC(F)(F)C(F)(F)C(F)(F)O[C@@](F)(C(F)(F)F)C(F)(F)O[C@](F)(c1nc2ccccc2[nH]1)C(F)(F)F.
What is the InChIKey of 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole?
The InChIKey is HPWPTXMMPBCRFQ-SCZZXKLOSA-N. The full InChI is InChI=1S/C15H5F17N2O2/c16-8(11(20,21)22,7-33-5-3-1-2-4-6(5)34-7)35-15(31,32)10(19,13(26,27)28)36-14(29,30)9(17,18)12(23,24)25/h1-4H,(H,33,34)/t8-,10+/m1/s1.
What are the key properties of 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole?
2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole has a molecular weight of 568.18 g/mol, XLogP of 6.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1,2,2,2-tetrafluoro-1-[(2S)-1,1,2,3,3,3-hexafluoro-2-(1,1,2,2,3,3,3-heptafluoropropoxy)propoxy]ethyl]-1H-benzimidazole is sourced from PubChem (CID 98047967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).