2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane

C15H21ClFN — CID 114856386

IUPAC2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1(Cc2ccc(Cl)cc2F)CCCCCN1
InChIInChI=1S/C15H21ClFN/c1-2-15(8-4-3-5-9-18-15)11-12-6-7-13(16)10-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyIUPXEPYHYOXCNL-UHFFFAOYSA-N
MW269.79 g/mol
LogP4.33
Rot. Bonds3

About 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane

2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane (PubChem CID 114856386) has the molecular formula C15H21ClFN and a molecular weight of 269.79 g/mol. Its IUPAC name is 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane.

Molecular Properties

Compound Name2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane
PubChem CID114856386
Molecular FormulaC15H21ClFN
Molecular Weight269.79 g/mol
Exact Mass269.13
IUPAC Name2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane
SMILESCCC1(Cc2ccc(Cl)cc2F)CCCCCN1
InChIInChI=1S/C15H21ClFN/c1-2-15(8-4-3-5-9-18-15)11-12-6-7-13(16)10-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3
InChIKeyIUPXEPYHYOXCNL-UHFFFAOYSA-N
XLogP4.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.79
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane?
The IUPAC name of 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane (CID 114856386) is 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane.
What is the SMILES notation for 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane?
The canonical SMILES for 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane is CCC1(Cc2ccc(Cl)cc2F)CCCCCN1.
What is the InChIKey of 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane?
The InChIKey is IUPXEPYHYOXCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFN/c1-2-15(8-4-3-5-9-18-15)11-12-6-7-13(16)10-14(12)17/h6-7,10,18H,2-5,8-9,11H2,1H3.
What are the key properties of 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane?
2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane has a molecular weight of 269.79 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2-fluorophenyl)methyl]-2-ethylazepane is sourced from PubChem (CID 114856386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).