1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane

C15H20BrF2N — CID 107083954

IUPAC1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane
SMILESCCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C15H20BrF2N/c1-2-11-4-3-6-19(7-5-11)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,2-7,10H2,1H3
InChIKeyRBIBUFSRBHBPLB-UHFFFAOYSA-N
MW332.23 g/mol
LogP4.88
Rot. Bonds3

About 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane

1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane (PubChem CID 107083954) has the molecular formula C15H20BrF2N and a molecular weight of 332.23 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane
PubChem CID107083954
Molecular FormulaC15H20BrF2N
Molecular Weight332.23 g/mol
Exact Mass331.07
IUPAC Name1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane
SMILESCCC1CCCN(c2c(F)cc(CBr)cc2F)CC1
InChIInChI=1S/C15H20BrF2N/c1-2-11-4-3-6-19(7-5-11)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,2-7,10H2,1H3
InChIKeyRBIBUFSRBHBPLB-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.23
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane?
The IUPAC name of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane (CID 107083954) is 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane.
What is the SMILES notation for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane?
The canonical SMILES for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane is CCC1CCCN(c2c(F)cc(CBr)cc2F)CC1.
What is the InChIKey of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane?
The InChIKey is RBIBUFSRBHBPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrF2N/c1-2-11-4-3-6-19(7-5-11)15-13(17)8-12(10-16)9-14(15)18/h8-9,11H,2-7,10H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane?
1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane has a molecular weight of 332.23 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2,6-difluorophenyl]-4-ethylazepane is sourced from PubChem (CID 107083954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).