2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

C10H8BrF3N2O2 — CID 118852362

IUPAC2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCOc1nc(CC#N)cc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O2/c1-17-9-8(18-10(12,13)14)6(5-11)4-7(16-9)2-3-15/h4H,2,5H2,1H3
InChIKeyQBVSVVBXZQNSSX-UHFFFAOYSA-N
MW325.08 g/mol
LogP2.95
Rot. Bonds4

About 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile

2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 118852362) has the molecular formula C10H8BrF3N2O2 and a molecular weight of 325.08 g/mol. Its IUPAC name is 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID118852362
Molecular FormulaC10H8BrF3N2O2
Molecular Weight325.08 g/mol
Exact Mass323.97
IUPAC Name2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESCOc1nc(CC#N)cc(CBr)c1OC(F)(F)F
InChIInChI=1S/C10H8BrF3N2O2/c1-17-9-8(18-10(12,13)14)6(5-11)4-7(16-9)2-3-15/h4H,2,5H2,1H3
InChIKeyQBVSVVBXZQNSSX-UHFFFAOYSA-N
XLogP2.95
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134678124
2-[4-(bromomethyl)-6-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134661523
2-[6-(difluoromethyl)-4-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 118803481
2-[4-methoxy-5-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetonitrile
CID 134682248
2-[6-(bromomethyl)-4-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134681509
2-[5-(bromomethyl)-6-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134672104
2-[4-(chloromethyl)-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133094654
2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 133086423
2-[5-(aminomethyl)-6-methoxy-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134670121
2-[4-(chloromethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134670584
2-[4-(aminomethyl)-5-(difluoromethyl)-6-methoxy-2-pyridinyl]acetonitrile
CID 133084946
2-[5-(bromomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 165342409

Frequently Asked Questions

What is the IUPAC name of 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 118852362) is 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is COc1nc(CC#N)cc(CBr)c1OC(F)(F)F.
What is the InChIKey of 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is QBVSVVBXZQNSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF3N2O2/c1-17-9-8(18-10(12,13)14)6(5-11)4-7(16-9)2-3-15/h4H,2,5H2,1H3.
What are the key properties of 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 325.08 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(bromomethyl)-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 118852362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).