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

C9H4BrF5N2O — CID 118990969

IUPAC2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(Br)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)5(3-17-7)8(11)12/h3,8H,1H2
InChIKeyUQXAUKNLVKSASB-UHFFFAOYSA-N
MW331.04 g/mol
LogP3.75
Rot. Bonds3

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

2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 118990969) has the molecular formula C9H4BrF5N2O and a molecular weight of 331.04 g/mol. Its IUPAC name is 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID118990969
Molecular FormulaC9H4BrF5N2O
Molecular Weight331.04 g/mol
Exact Mass329.94
IUPAC Name2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(Br)ncc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)5(3-17-7)8(11)12/h3,8H,1H2
InChIKeyUQXAUKNLVKSASB-UHFFFAOYSA-N
XLogP3.75
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.04
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-bromo-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetonitrile
CID 119011505
2-[2-bromo-3-(bromomethyl)-5-(difluoromethyl)-4-pyridinyl]acetonitrile
CID 130070216
2-[2-bromo-4-(difluoromethyl)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119003826
2-[6-bromo-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 119014188
5-(aminomethyl)-6-bromo-4-(trifluoromethoxy)pyridine-3-carbonitrile
CID 131463632
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134671786
2-[5-(difluoromethyl)-3-nitro-4-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134682963
4-bromo-5-(difluoromethyl)-3-(trifluoromethoxy)pyridine-2-carbonitrile
CID 118828849
2-[3-bromo-5-(difluoromethyl)-2-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134685821
2-[2-bromo-6-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 119022396
2-[2-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118809409
2-chloro-3-(chloromethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)pyridine
CID 119020474

Frequently Asked Questions

What is the IUPAC name of 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 118990969) is 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(Br)ncc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is UQXAUKNLVKSASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4BrF5N2O/c10-7-4(1-2-16)6(18-9(13,14)15)5(3-17-7)8(11)12/h3,8H,1H2.
What are the key properties of 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile has a molecular weight of 331.04 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 118990969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).