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

C10H6ClF5N2O — CID 134671786

IUPAC2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H6ClF5N2O/c11-3-5-4-18-7(9(12)13)6(1-2-17)8(5)19-10(14,15)16/h4,9H,1,3H2
InChIKeyAVCAPZAOEOOXTF-UHFFFAOYSA-N
MW300.61 g/mol
LogP3.72
Rot. Bonds4

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

2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (PubChem CID 134671786) has the molecular formula C10H6ClF5N2O and a molecular weight of 300.61 g/mol. Its IUPAC name is 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.

Molecular Properties

Compound Name2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
PubChem CID134671786
Molecular FormulaC10H6ClF5N2O
Molecular Weight300.61 g/mol
Exact Mass300.01
IUPAC Name2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
SMILESN#CCc1c(C(F)F)ncc(CCl)c1OC(F)(F)F
InChIInChI=1S/C10H6ClF5N2O/c11-3-5-4-18-7(9(12)13)6(1-2-17)8(5)19-10(14,15)16/h4,9H,1,3H2
InChIKeyAVCAPZAOEOOXTF-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-bromo-5-(chloromethyl)-2-(difluoromethyl)-3-pyridinyl]acetonitrile
CID 130070567
2-[5-(chloromethyl)-2-(difluoromethyl)-3-methoxy-4-pyridinyl]acetonitrile
CID 130091416
2-[2-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetonitrile
CID 118809409
2-[4-(chloromethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134670584
2-[5-(chloromethyl)-4-iodo-2-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 134667453
2-[4-(chloromethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 133094642
2-[2-amino-5-(aminomethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990941
2-[2-bromo-5-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile
CID 118990969
5-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethoxy)pyridin-2-amine
CID 119007700
2-[2-(difluoromethyl)-5-iodo-4-methoxy-3-pyridinyl]acetonitrile
CID 118814830
2-[3-(chloromethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetonitrile
CID 134665144
2-[5-(chloromethyl)-4-(difluoromethyl)-2-methyl-3-pyridinyl]acetonitrile
CID 130090379

Frequently Asked Questions

What is the IUPAC name of 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The IUPAC name of 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile (CID 134671786) is 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile.
What is the SMILES notation for 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The canonical SMILES for 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is N#CCc1c(C(F)F)ncc(CCl)c1OC(F)(F)F.
What is the InChIKey of 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
The InChIKey is AVCAPZAOEOOXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF5N2O/c11-3-5-4-18-7(9(12)13)6(1-2-17)8(5)19-10(14,15)16/h4,9H,1,3H2.
What are the key properties of 2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile?
2-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-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-[5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetonitrile is sourced from PubChem (CID 134671786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).