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

C10H6ClF5N2O — CID 134665144

IUPAC2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(C(F)F)c1CCl
InChIInChI=1S/C10H6ClF5N2O/c11-3-5-6(1-2-17)18-4-7(8(5)9(12)13)19-10(14,15)16/h4,9H,1,3H2
InChIKeyMKBJUKGGPJRLRK-UHFFFAOYSA-N
MW300.61 g/mol
LogP3.72
Rot. Bonds4

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

2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (PubChem CID 134665144) has the molecular formula C10H6ClF5N2O and a molecular weight of 300.61 g/mol. Its IUPAC name is 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
PubChem CID134665144
Molecular FormulaC10H6ClF5N2O
Molecular Weight300.61 g/mol
Exact Mass300.01
IUPAC Name2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
SMILESN#CCc1ncc(OC(F)(F)F)c(C(F)F)c1CCl
InChIInChI=1S/C10H6ClF5N2O/c11-3-5-6(1-2-17)18-4-7(8(5)9(12)13)19-10(14,15)16/h4,9H,1,3H2
InChIKeyMKBJUKGGPJRLRK-UHFFFAOYSA-N
XLogP3.72
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.61
LogP ≤ 53.72
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-[4-(chloromethyl)-3-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134659116
2-[3-(difluoromethyl)-2-iodo-5-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 134668097
2-[4-(chloromethyl)-3-(difluoromethyl)-5-methyl-2-pyridinyl]acetonitrile
CID 130090393
2-[4-(chloromethyl)-5-(trifluoromethoxy)-2-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 134671106
2-[2-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118832558
2-[4-(chloromethyl)-3-(difluoromethyl)-5-iodo-2-pyridinyl]acetonitrile
CID 130087449
4-(chloromethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)pyridin-2-amine
CID 119015246
2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134681279
2-[2-(chloromethyl)-3-(difluoromethyl)-5-methoxy-4-pyridinyl]acetonitrile
CID 118809936
2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetonitrile
CID 130087437
2-[3-(bromomethyl)-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetonitrile
CID 130091195
2-[3-chloro-4-(chloromethyl)-5-(difluoromethyl)-2-pyridinyl]acetonitrile
CID 130075523

Frequently Asked Questions

What is the IUPAC name of 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The IUPAC name of 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile (CID 134665144) is 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The canonical SMILES for 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is N#CCc1ncc(OC(F)(F)F)c(C(F)F)c1CCl.
What is the InChIKey of 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
The InChIKey is MKBJUKGGPJRLRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5N2O/c11-3-5-6(1-2-17)18-4-7(8(5)9(12)13)19-10(14,15)16/h4,9H,1,3H2.
What are the key properties of 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile?
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile has a molecular weight of 300.61 g/mol, XLogP of 3.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile is sourced from PubChem (CID 134665144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).