2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine

C16H14Cl2F2N2O2 — CID 178088742

IUPAC2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine
SMILESCC(CCc1cc(C(F)F)cc(Cl)n1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2F2N2O2/c1-9(13-5-3-11(17)8-14(13)22(23)24)2-4-12-6-10(16(19)20)7-15(18)21-12/h3,5-9,16H,2,4H2,1H3
InChIKeyCIVVRIQGMSUKIN-UHFFFAOYSA-N
MW375.20 g/mol
LogP5.97
Rot. Bonds6

About 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine

2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine (PubChem CID 178088742) has the molecular formula C16H14Cl2F2N2O2 and a molecular weight of 375.20 g/mol. Its IUPAC name is 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine.

Molecular Properties

Compound Name2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine
PubChem CID178088742
Molecular FormulaC16H14Cl2F2N2O2
Molecular Weight375.20 g/mol
Exact Mass374.04
IUPAC Name2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine
SMILESCC(CCc1cc(C(F)F)cc(Cl)n1)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14Cl2F2N2O2/c1-9(13-5-3-11(17)8-14(13)22(23)24)2-4-12-6-10(16(19)20)7-15(18)21-12/h3,5-9,16H,2,4H2,1H3
InChIKeyCIVVRIQGMSUKIN-UHFFFAOYSA-N
XLogP5.97
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.20
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine?
The IUPAC name of 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine (CID 178088742) is 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine.
What is the SMILES notation for 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine?
The canonical SMILES for 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine is CC(CCc1cc(C(F)F)cc(Cl)n1)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine?
The InChIKey is CIVVRIQGMSUKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2F2N2O2/c1-9(13-5-3-11(17)8-14(13)22(23)24)2-4-12-6-10(16(19)20)7-15(18)21-12/h3,5-9,16H,2,4H2,1H3.
What are the key properties of 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine?
2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine has a molecular weight of 375.20 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(4-chloro-2-nitrophenyl)butyl]-4-(difluoromethyl)pyridine is sourced from PubChem (CID 178088742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).