4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane

C13H16Cl2FN — CID 103984000

IUPAC4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane
SMILESFC1(Cc2c(Cl)cccc2Cl)CCCNCC1
InChIInChI=1S/C13H16Cl2FN/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2
InChIKeyFXIZXXIHJHZXCA-UHFFFAOYSA-N
MW276.18 g/mol
LogP4.02
Rot. Bonds2

About 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane

4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane (PubChem CID 103984000) has the molecular formula C13H16Cl2FN and a molecular weight of 276.18 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane
PubChem CID103984000
Molecular FormulaC13H16Cl2FN
Molecular Weight276.18 g/mol
Exact Mass275.06
IUPAC Name4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane
SMILESFC1(Cc2c(Cl)cccc2Cl)CCCNCC1
InChIInChI=1S/C13H16Cl2FN/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2
InChIKeyFXIZXXIHJHZXCA-UHFFFAOYSA-N
XLogP4.02
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.18
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane?
The IUPAC name of 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane (CID 103984000) is 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane?
The canonical SMILES for 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane is FC1(Cc2c(Cl)cccc2Cl)CCCNCC1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane?
The InChIKey is FXIZXXIHJHZXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2FN/c14-11-3-1-4-12(15)10(11)9-13(16)5-2-7-17-8-6-13/h1,3-4,17H,2,5-9H2.
What are the key properties of 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane?
4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane has a molecular weight of 276.18 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)methyl]-4-fluoroazepane is sourced from PubChem (CID 103984000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).