2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine

C19H9BrF9N — CID 86651089

IUPAC2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C12H6F5N.C7H3BrF4/c13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9/h1-6H;1-3H
InChIKeyLCWMGUAOKZJLHS-UHFFFAOYSA-N
MW502.17 g/mol
LogP7.65
Rot. Bonds1

About 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine

2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine (PubChem CID 86651089) has the molecular formula C19H9BrF9N and a molecular weight of 502.17 g/mol. Its IUPAC name is 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
PubChem CID86651089
Molecular FormulaC19H9BrF9N
Molecular Weight502.17 g/mol
Exact Mass500.98
IUPAC Name2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine
SMILESFc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1Br
InChIInChI=1S/C12H6F5N.C7H3BrF4/c13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9/h1-6H;1-3H
InChIKeyLCWMGUAOKZJLHS-UHFFFAOYSA-N
XLogP7.65
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.17
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Zimelidine
CID 5365247
3-Benzhydrylpyridine
CID 77251
3-(6-Bromonaphthalen-2-yl)pyridine
CID 11558270
4-((3'',4''-Difluorobiphenyl-4-yl)methyl)pyridine
CID 46901616
4-(4''-Fluoro-biphenyl-4-ylmethyl)pyridine
CID 49864196
(2E)-3-(4-Bromophenyl)-N,N-dimethyl-3-(3-pyridinyl)-2-propen-1-amine
CID 5458656
5-Bromoisoquinoline
CID 736487
4-[6-(3,4-Difluorophenyl)-3,4-dihydronaphthalen-1-yl]pyridine
CID 25033658
cis-[3-(2-Bromo-phenyl)-3-pyridin-3-yl-allyl]-methyl-amine;C2H4O4
CID 12930058
Zimelidine hydrochloride
CID 22313112
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-pyridin-4-ylpropylidene]hydroxylamine
CID 136166933
(NE)-N-[3-(4-bromophenyl)-3-(2-methylphenyl)-1-(2-methyl-4-pyridinyl)propylidene]hydroxylamine
CID 136167006

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine (CID 86651089) is 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine is Fc1ccc(-c2c(F)cccc2C(F)(F)F)cn1.Fc1cccc(C(F)(F)F)c1Br.
What is the InChIKey of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
The InChIKey is LCWMGUAOKZJLHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6F5N.C7H3BrF4/c13-9-3-1-2-8(12(15,16)17)11(9)7-4-5-10(14)18-6-7;8-6-4(7(10,11)12)2-1-3-5(6)9/h1-6H;1-3H.
What are the key properties of 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine?
2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine has a molecular weight of 502.17 g/mol, XLogP of 7.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-fluoro-3-(trifluoromethyl)benzene;2-fluoro-5-[2-fluoro-6-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 86651089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).