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

C9H4BrF5N2 — CID 119003826

IUPAC2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(Br)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H4BrF5N2/c10-7-4(1-2-16)6(8(11)12)5(3-17-7)9(13,14)15/h3,8H,1H2
InChIKeyWAHKNGBLWKJWFD-UHFFFAOYSA-N
MW315.04 g/mol
LogP3.87
Rot. Bonds2

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

2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (PubChem CID 119003826) has the molecular formula C9H4BrF5N2 and a molecular weight of 315.04 g/mol. Its IUPAC name is 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
PubChem CID119003826
Molecular FormulaC9H4BrF5N2
Molecular Weight315.04 g/mol
Exact Mass313.95
IUPAC Name2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(Br)ncc(C(F)(F)F)c1C(F)F
InChIInChI=1S/C9H4BrF5N2/c10-7-4(1-2-16)6(8(11)12)5(3-17-7)9(13,14)15/h3,8H,1H2
InChIKeyWAHKNGBLWKJWFD-UHFFFAOYSA-N
XLogP3.87
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.04
LogP ≤ 53.87
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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Related Compounds

2-[2-(bromomethyl)-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 118849533
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133100436
2-[3-(difluoromethyl)-2-methoxy-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 133098584
2-bromo-3-(difluoromethyl)-5-(trifluoromethyl)pyridine-4-carbonitrile
CID 118990949
6-bromo-4-(cyanomethyl)-5-(difluoromethyl)pyridine-3-carbonitrile
CID 119010650
2-[2-(difluoromethyl)-3-iodo-5-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843000
2-[2-bromo-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 119011505
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
2-[2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130070216
2-[4-amino-3-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 118812030
2-bromo-3-(difluoromethyl)-4-fluoro-5-(trifluoromethyl)pyridine
CID 130109576
2-[3-bromo-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134685821

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile (CID 119003826) is 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is N#CCc1c(Br)ncc(C(F)(F)F)c1C(F)F.
What is the InChIKey of 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
The InChIKey is WAHKNGBLWKJWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2/c10-7-4(1-2-16)6(8(11)12)5(3-17-7)9(13,14)15/h3,8H,1H2.
What are the key properties of 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile?
2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile has a molecular weight of 315.04 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 119003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).