cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine

C12H13BrFN3 — CID 106322566

IUPACcis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
SMILESN[C@H]1CC[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)C1
InChIInChI=1S/C12H13BrFN3/c13-8-4-10-11(5-9(8)14)17-12(16-10)6-1-2-7(15)3-6/h4-7H,1-3,15H2,(H,16,17)/t6-,7+/m1/s1
InChIKeyYQTMFEHTONKWLA-RQJHMYQMSA-N
MW298.16 g/mol
LogP3.06
Rot. Bonds1

About cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine

cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine (PubChem CID 106322566) has the molecular formula C12H13BrFN3 and a molecular weight of 298.16 g/mol. Its IUPAC name is cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine.

Molecular Properties

Compound Namecis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
PubChem CID106322566
Molecular FormulaC12H13BrFN3
Molecular Weight298.16 g/mol
Exact Mass297.03
IUPAC Namecis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine
SMILESN[C@H]1CC[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)C1
InChIInChI=1S/C12H13BrFN3/c13-8-4-10-11(5-9(8)14)17-12(16-10)6-1-2-7(15)3-6/h4-7H,1-3,15H2,(H,16,17)/t6-,7+/m1/s1
InChIKeyYQTMFEHTONKWLA-RQJHMYQMSA-N
XLogP3.06
TPSA54.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.16
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine?
The IUPAC name of cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine (CID 106322566) is cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine.
What is the SMILES notation for cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine?
The canonical SMILES for cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine is N[C@H]1CC[C@@H](c2nc3cc(Br)c(F)cc3[nH]2)C1.
What is the InChIKey of cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine?
The InChIKey is YQTMFEHTONKWLA-RQJHMYQMSA-N. The full InChI is InChI=1S/C12H13BrFN3/c13-8-4-10-11(5-9(8)14)17-12(16-10)6-1-2-7(15)3-6/h4-7H,1-3,15H2,(H,16,17)/t6-,7+/m1/s1.
What are the key properties of cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine?
cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine has a molecular weight of 298.16 g/mol, XLogP of 3.06, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(5-bromo-6-fluoro-1H-benzimidazol-2-yl)cyclopentan-1-amine is sourced from PubChem (CID 106322566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).