2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane

C16H23ClFN — CID 102619096

IUPAC2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2cc(F)ccc2Cl)CCCCCN1
InChIInChI=1S/C16H23ClFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-11-14(18)6-7-15(13)17/h6-7,11,19H,2-5,8-10,12H2,1H3
InChIKeyNXCYTDBUMFWPBU-UHFFFAOYSA-N
MW283.82 g/mol
LogP4.72
Rot. Bonds4

About 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane

2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane (PubChem CID 102619096) has the molecular formula C16H23ClFN and a molecular weight of 283.82 g/mol. Its IUPAC name is 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane.

Molecular Properties

Compound Name2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
PubChem CID102619096
Molecular FormulaC16H23ClFN
Molecular Weight283.82 g/mol
Exact Mass283.15
IUPAC Name2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane
SMILESCCCC1(Cc2cc(F)ccc2Cl)CCCCCN1
InChIInChI=1S/C16H23ClFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-11-14(18)6-7-15(13)17/h6-7,11,19H,2-5,8-10,12H2,1H3
InChIKeyNXCYTDBUMFWPBU-UHFFFAOYSA-N
XLogP4.72
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.82
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane?
The IUPAC name of 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane (CID 102619096) is 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane.
What is the SMILES notation for 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane?
The canonical SMILES for 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane is CCCC1(Cc2cc(F)ccc2Cl)CCCCCN1.
What is the InChIKey of 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane?
The InChIKey is NXCYTDBUMFWPBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFN/c1-2-8-16(9-4-3-5-10-19-16)12-13-11-14(18)6-7-15(13)17/h6-7,11,19H,2-5,8-10,12H2,1H3.
What are the key properties of 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane?
2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane has a molecular weight of 283.82 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-fluorophenyl)methyl]-2-propylazepane is sourced from PubChem (CID 102619096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).