4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol

C15H21BrFNO — CID 79742449

IUPAC4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H21BrFNO/c1-2-8-18-9-3-6-15(19,7-10-18)13-11-12(16)4-5-14(13)17/h4-5,11,19H,2-3,6-10H2,1H3
InChIKeyOPWGHHJWXLBZHR-UHFFFAOYSA-N
MW330.24 g/mol
LogP3.67
Rot. Bonds3

About 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol

4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol (PubChem CID 79742449) has the molecular formula C15H21BrFNO and a molecular weight of 330.24 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol
PubChem CID79742449
Molecular FormulaC15H21BrFNO
Molecular Weight330.24 g/mol
Exact Mass329.08
IUPAC Name4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(c2cc(Br)ccc2F)CC1
InChIInChI=1S/C15H21BrFNO/c1-2-8-18-9-3-6-15(19,7-10-18)13-11-12(16)4-5-14(13)17/h4-5,11,19H,2-3,6-10H2,1H3
InChIKeyOPWGHHJWXLBZHR-UHFFFAOYSA-N
XLogP3.67
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.24
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol (CID 79742449) is 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol is CCCN1CCCC(O)(c2cc(Br)ccc2F)CC1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol?
The InChIKey is OPWGHHJWXLBZHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFNO/c1-2-8-18-9-3-6-15(19,7-10-18)13-11-12(16)4-5-14(13)17/h4-5,11,19H,2-3,6-10H2,1H3.
What are the key properties of 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol?
4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol has a molecular weight of 330.24 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-1-propylazepan-4-ol is sourced from PubChem (CID 79742449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).