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

C20H15BrF8N2 — CID 163534256

IUPAC2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine
SMILESC=CC(F)(F)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(c2cccc(Br)n2)C1
InChIInChI=1S/C20H15BrF8N2/c1-2-18(22,23)17(6-7-31(11-17)16-5-3-4-15(21)30-16)12-8-13(19(24,25)26)10-14(9-12)20(27,28)29/h2-5,8-10H,1,6-7,11H2
InChIKeyDVPNHLZTEFVZPO-UHFFFAOYSA-N
MW515.24 g/mol
LogP6.85
Rot. Bonds4

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

2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine (PubChem CID 163534256) has the molecular formula C20H15BrF8N2 and a molecular weight of 515.24 g/mol. Its IUPAC name is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine.

Molecular Properties

Compound Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine
PubChem CID163534256
Molecular FormulaC20H15BrF8N2
Molecular Weight515.24 g/mol
Exact Mass514.03
IUPAC Name2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine
SMILESC=CC(F)(F)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(c2cccc(Br)n2)C1
InChIInChI=1S/C20H15BrF8N2/c1-2-18(22,23)17(6-7-31(11-17)16-5-3-4-15(21)30-16)12-8-13(19(24,25)26)10-14(9-12)20(27,28)29/h2-5,8-10H,1,6-7,11H2
InChIKeyDVPNHLZTEFVZPO-UHFFFAOYSA-N
XLogP6.85
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.24
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(6-Bromopyridin-2-yl)-1,2,3,4-tetrahydroisoquinoline
CID 44380593
5-bromo-N-[[4-(1-fluoroethyl)phenyl]methyl]-N-(trifluoromethyl)pyridin-2-amine
CID 162539101
2-Benzyl-6-(3,4-difluoropyrrolidin-1-yl)pyridine
CID 18182421
6-bromo-N-(2-(4-fluorophenyl)-2-methylpropyl)pyridin-2-amine
CID 54591862
6-bromo-N-(3-fluorobenzyl)pyridin-2-amine
CID 58127376
6-Bromo-N-(4-fluorobenzyl)pyridin-2-amine
CID 63964064
2-Benzyl-6-[(3r,4r)-3,4-difluoropyrrolidine-1-yl]pyridine
CID 69759438
1-[5-(Aminomethyl)-6-bromopyridin-2-yl]-3-[3,5-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-2-ol
CID 87158396
1-(6-{3-[3,5-Bis-(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-2-bromopyridin-3-yl)methanamine
CID 87158405
[6-[3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl]-2-bromo-3-pyridinyl]methyl-tert-butylcarbamic acid
CID 87158451
1-[6-{3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-2-(trifluoromethyl)pyridin-3-yl]methanamine
CID 87158536
2-{3-[3,5-Bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)pyrrolidin-1-yl}-6-bromopyridine
CID 87158573

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine?
The IUPAC name of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine (CID 163534256) is 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine.
What is the SMILES notation for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine?
The canonical SMILES for 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine is C=CC(F)(F)C1(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(c2cccc(Br)n2)C1.
What is the InChIKey of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine?
The InChIKey is DVPNHLZTEFVZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrF8N2/c1-2-18(22,23)17(6-7-31(11-17)16-5-3-4-15(21)30-16)12-8-13(19(24,25)26)10-14(9-12)20(27,28)29/h2-5,8-10H,1,6-7,11H2.
What are the key properties of 2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine?
2-[3-[3,5-bis(trifluoromethyl)phenyl]-3-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine has a molecular weight of 515.24 g/mol, XLogP of 6.85, 4 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-(1,1-difluoroprop-2-enyl)pyrrolidin-1-yl]-6-bromopyridine is sourced from PubChem (CID 163534256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).