N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide

C17H13BrF3N3O — CID 147075477

IUPACN-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(Br)ccc32)c1
InChIInChI=1S/C17H13BrF3N3O/c18-11-4-5-15-14(8-11)22-10-24(15)13-3-1-2-12(9-13)23-16(25)6-7-17(19,20)21/h1-5,8-10H,6-7H2,(H,23,25)
InChIKeyBFWLRDUBYTYKDX-UHFFFAOYSA-N
MW412.21 g/mol
LogP5.07
Rot. Bonds4

About N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide

N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide (PubChem CID 147075477) has the molecular formula C17H13BrF3N3O and a molecular weight of 412.21 g/mol. Its IUPAC name is N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide.

Molecular Properties

Compound NameN-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide
PubChem CID147075477
Molecular FormulaC17H13BrF3N3O
Molecular Weight412.21 g/mol
Exact Mass411.02
IUPAC NameN-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide
SMILESO=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(Br)ccc32)c1
InChIInChI=1S/C17H13BrF3N3O/c18-11-4-5-15-14(8-11)22-10-24(15)13-3-1-2-12(9-13)23-16(25)6-7-17(19,20)21/h1-5,8-10H,6-7H2,(H,23,25)
InChIKeyBFWLRDUBYTYKDX-UHFFFAOYSA-N
XLogP5.07
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.21
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The IUPAC name of N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide (CID 147075477) is N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide.
What is the SMILES notation for N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The canonical SMILES for N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide is O=C(CCC(F)(F)F)Nc1cccc(-n2cnc3cc(Br)ccc32)c1.
What is the InChIKey of N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide?
The InChIKey is BFWLRDUBYTYKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF3N3O/c18-11-4-5-15-14(8-11)22-10-24(15)13-3-1-2-12(9-13)23-16(25)6-7-17(19,20)21/h1-5,8-10H,6-7H2,(H,23,25).
What are the key properties of N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide?
N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide has a molecular weight of 412.21 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-bromobenzimidazol-1-yl)phenyl]-4,4,4-trifluorobutanamide is sourced from PubChem (CID 147075477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).