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

C10H5BrF6N2O — CID 134659459

IUPAC2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF6N2O/c11-4-6-8(20-10(15,16)17)5(1-2-18)3-7(19-6)9(12,13)14/h3H,1,4H2
InChIKeyPWSKWDRQXASODQ-UHFFFAOYSA-N
MW363.06 g/mol
LogP3.96
Rot. Bonds3

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

2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (PubChem CID 134659459) has the molecular formula C10H5BrF6N2O and a molecular weight of 363.06 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
PubChem CID134659459
Molecular FormulaC10H5BrF6N2O
Molecular Weight363.06 g/mol
Exact Mass361.95
IUPAC Name2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
SMILESN#CCc1cc(C(F)(F)F)nc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H5BrF6N2O/c11-4-6-8(20-10(15,16)17)5(1-2-18)3-7(19-6)9(12,13)14/h3H,1,4H2
InChIKeyPWSKWDRQXASODQ-UHFFFAOYSA-N
XLogP3.96
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.06
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[2-(bromomethyl)-6-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 118843848
2-[3-(aminomethyl)-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile
CID 134671444
2-[6-(bromomethyl)-4-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118843867
2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118804402
2-[2-(chloromethyl)-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118821184
2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134661523
2-[2-(difluoromethyl)-6-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118803852
2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 130112883
2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118852362
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134682248
2-[5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 165342409

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The IUPAC name of 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile (CID 134659459) is 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The canonical SMILES for 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is N#CCc1cc(C(F)(F)F)nc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
The InChIKey is PWSKWDRQXASODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5BrF6N2O/c11-4-6-8(20-10(15,16)17)5(1-2-18)3-7(19-6)9(12,13)14/h3H,1,4H2.
What are the key properties of 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile?
2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile has a molecular weight of 363.06 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetonitrile is sourced from PubChem (CID 134659459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).