5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

C9H4ClF5N2 — CID 133106126

IUPAC5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)ncc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF5N2/c10-1-4-3-17-7(8(11)12)5(2-16)6(4)9(13,14)15/h3,8H,1H2
InChIKeyDWTBXIKBDLWELM-UHFFFAOYSA-N
MW270.59 g/mol
LogP3.65
Rot. Bonds2

About 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile

5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133106126) has the molecular formula C9H4ClF5N2 and a molecular weight of 270.59 g/mol. Its IUPAC name is 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133106126
Molecular FormulaC9H4ClF5N2
Molecular Weight270.59 g/mol
Exact Mass270.00
IUPAC Name5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)F)ncc(CCl)c1C(F)(F)F
InChIInChI=1S/C9H4ClF5N2/c10-1-4-3-17-7(8(11)12)5(2-16)6(4)9(13,14)15/h3,8H,1H2
InChIKeyDWTBXIKBDLWELM-UHFFFAOYSA-N
XLogP3.65
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-5-(chloromethyl)-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130071207
3-(chloromethyl)-2-(difluoromethyl)-5-iodopyridine-4-carbonitrile
CID 130077383
2-chloro-5-(chloromethyl)-3-(difluoromethyl)-4-(trifluoromethyl)pyridine
CID 119009541
4-(chloromethyl)-2-(difluoromethyl)-5-formylpyridine-3-carbonitrile
CID 130079154
4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-(trifluoromethyl)pyridine
CID 130082133
5-(cyanomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 165344407
5-(bromomethyl)-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 133107081
2-(difluoromethyl)-5-(hydroxymethyl)-4-iodopyridine-3-carbonitrile
CID 130077513
5-(bromomethyl)-3-chloro-2-(difluoromethyl)pyridine-4-carbonitrile
CID 130071152
2-bromo-5-(chloromethyl)-4-(difluoromethyl)-3-(trifluoromethyl)pyridine
CID 118995369
5-(aminomethyl)-4-bromo-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130108769
4-amino-5-(cyanomethyl)-2-(difluoromethyl)pyridine-3-carbonitrile
CID 130103555

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 133106126) is 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)F)ncc(CCl)c1C(F)(F)F.
What is the InChIKey of 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DWTBXIKBDLWELM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4ClF5N2/c10-1-4-3-17-7(8(11)12)5(2-16)6(4)9(13,14)15/h3,8H,1H2.
What are the key properties of 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile?
5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 270.59 g/mol, XLogP of 3.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-2-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133106126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).