1-[(2,4-difluorophenyl)methyl]azepane

C13H17F2N — CID 791424

IUPAC1-[(2,4-difluorophenyl)methyl]azepane
SMILESFc1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C13H17F2N/c14-12-6-5-11(13(15)9-12)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyLHQOJCUAIOQBLE-UHFFFAOYSA-N
MW225.28 g/mol
LogP3.34
Rot. Bonds2

About 1-[(2,4-difluorophenyl)methyl]azepane

1-[(2,4-difluorophenyl)methyl]azepane (PubChem CID 791424) has the molecular formula C13H17F2N and a molecular weight of 225.28 g/mol. Its IUPAC name is 1-[(2,4-difluorophenyl)methyl]azepane.

Molecular Properties

Compound Name1-[(2,4-difluorophenyl)methyl]azepane
PubChem CID791424
Molecular FormulaC13H17F2N
Molecular Weight225.28 g/mol
Exact Mass225.13
IUPAC Name1-[(2,4-difluorophenyl)methyl]azepane
SMILESFc1ccc(CN2CCCCCC2)c(F)c1
InChIInChI=1S/C13H17F2N/c14-12-6-5-11(13(15)9-12)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2
InChIKeyLHQOJCUAIOQBLE-UHFFFAOYSA-N
XLogP3.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-difluorophenyl)methyl]azepane?
The IUPAC name of 1-[(2,4-difluorophenyl)methyl]azepane (CID 791424) is 1-[(2,4-difluorophenyl)methyl]azepane.
What is the SMILES notation for 1-[(2,4-difluorophenyl)methyl]azepane?
The canonical SMILES for 1-[(2,4-difluorophenyl)methyl]azepane is Fc1ccc(CN2CCCCCC2)c(F)c1.
What is the InChIKey of 1-[(2,4-difluorophenyl)methyl]azepane?
The InChIKey is LHQOJCUAIOQBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N/c14-12-6-5-11(13(15)9-12)10-16-7-3-1-2-4-8-16/h5-6,9H,1-4,7-8,10H2.
What are the key properties of 1-[(2,4-difluorophenyl)methyl]azepane?
1-[(2,4-difluorophenyl)methyl]azepane has a molecular weight of 225.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-difluorophenyl)methyl]azepane is sourced from PubChem (CID 791424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).