2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile

C9H3BrF6N2O — CID 119014188

IUPAC2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(Br)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H3BrF6N2O/c10-7-5(8(11,12)13)6(19-9(14,15)16)4(1-2-17)3-18-7/h3H,1H2
InChIKeyFRBQVBQSMBZHGR-UHFFFAOYSA-N
MW349.03 g/mol
LogP3.83
Rot. Bonds2

About 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile

2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 119014188) has the molecular formula C9H3BrF6N2O and a molecular weight of 349.03 g/mol. Its IUPAC name is 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID119014188
Molecular FormulaC9H3BrF6N2O
Molecular Weight349.03 g/mol
Exact Mass347.93
IUPAC Name2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1cnc(Br)c(C(F)(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H3BrF6N2O/c10-7-5(8(11,12)13)6(19-9(14,15)16)4(1-2-17)3-18-7/h3H,1H2
InChIKeyFRBQVBQSMBZHGR-UHFFFAOYSA-N
XLogP3.83
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.03
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[5-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134678583
2-[5-(bromomethyl)-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134670808
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118843867
2-[5-iodo-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134666922
4-amino-5-(cyanomethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118818085
2-[6-iodo-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 130112871
2-[5-fluoro-6-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134659503
2-[6-amino-4-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118999485
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642
methyl 2-[6-bromo-5-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 133087735

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 119014188) is 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1cnc(Br)c(C(F)(F)F)c1OC(F)(F)F.
What is the InChIKey of 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is FRBQVBQSMBZHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF6N2O/c10-7-5(8(11,12)13)6(19-9(14,15)16)4(1-2-17)3-18-7/h3H,1H2.
What are the key properties of 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 349.03 g/mol, XLogP of 3.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 119014188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).