4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine

C12H12ClF6NO — CID 102722614

IUPAC4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine
SMILESCCCc1cc(CCl)cc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H12ClF6NO/c1-2-3-8-4-7(6-13)5-9(20-8)21-10(11(14,15)16)12(17,18)19/h4-5,10H,2-3,6H2,1H3
InChIKeyIXJBNAKMKBCBGD-UHFFFAOYSA-N
MW335.68 g/mol
LogP4.64
Rot. Bonds5

About 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine

4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine (PubChem CID 102722614) has the molecular formula C12H12ClF6NO and a molecular weight of 335.68 g/mol. Its IUPAC name is 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine.

Molecular Properties

Compound Name4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine
PubChem CID102722614
Molecular FormulaC12H12ClF6NO
Molecular Weight335.68 g/mol
Exact Mass335.05
IUPAC Name4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine
SMILESCCCc1cc(CCl)cc(OC(C(F)(F)F)C(F)(F)F)n1
InChIInChI=1S/C12H12ClF6NO/c1-2-3-8-4-7(6-13)5-9(20-8)21-10(11(14,15)16)12(17,18)19/h4-5,10H,2-3,6H2,1H3
InChIKeyIXJBNAKMKBCBGD-UHFFFAOYSA-N
XLogP4.64
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.68
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine?
The IUPAC name of 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine (CID 102722614) is 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine.
What is the SMILES notation for 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine?
The canonical SMILES for 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine is CCCc1cc(CCl)cc(OC(C(F)(F)F)C(F)(F)F)n1.
What is the InChIKey of 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine?
The InChIKey is IXJBNAKMKBCBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClF6NO/c1-2-3-8-4-7(6-13)5-9(20-8)21-10(11(14,15)16)12(17,18)19/h4-5,10H,2-3,6H2,1H3.
What are the key properties of 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine?
4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine has a molecular weight of 335.68 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-6-propylpyridine is sourced from PubChem (CID 102722614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).