2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine

C18H12BrF9N2 — CID 87158573

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CCN(c3cccc(Br)n3)C2)c1
InChIInChI=1S/C18H12BrF9N2/c19-13-2-1-3-14(29-13)30-5-4-15(9-30,18(26,27)28)10-6-11(16(20,21)22)8-12(7-10)17(23,24)25/h1-3,6-8H,4-5,9H2
InChIKeyPZRNSVXDCMEQJT-UHFFFAOYSA-N
MW507.19 g/mol
LogP6.59
Rot. Bonds2

About 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine

2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine (PubChem CID 87158573) has the molecular formula C18H12BrF9N2 and a molecular weight of 507.19 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine
PubChem CID87158573
Molecular FormulaC18H12BrF9N2
Molecular Weight507.19 g/mol
Exact Mass506.00
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine
SMILESFC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CCN(c3cccc(Br)n3)C2)c1
InChIInChI=1S/C18H12BrF9N2/c19-13-2-1-3-14(29-13)30-5-4-15(9-30,18(26,27)28)10-6-11(16(20,21)22)8-12(7-10)17(23,24)25/h1-3,6-8H,4-5,9H2
InChIKeyPZRNSVXDCMEQJT-UHFFFAOYSA-N
XLogP6.59
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.19
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine (CID 87158573) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine is FC(F)(F)c1cc(C(F)(F)F)cc(C2(C(F)(F)F)CCN(c3cccc(Br)n3)C2)c1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine?
The InChIKey is PZRNSVXDCMEQJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF9N2/c19-13-2-1-3-14(29-13)30-5-4-15(9-30,18(26,27)28)10-6-11(16(20,21)22)8-12(7-10)17(23,24)25/h1-3,6-8H,4-5,9H2.
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine has a molecular weight of 507.19 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-6-bromopyridine is sourced from PubChem (CID 87158573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).