4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol

C16H23BrFNO — CID 65153990

IUPAC4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H23BrFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-11-14(18)4-5-15(13)17/h4-5,11,20H,2-3,6-10,12H2,1H3
InChIKeyJMHYIFNCPSVPRY-UHFFFAOYSA-N
MW344.27 g/mol
LogP3.76
Rot. Bonds4

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

4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol (PubChem CID 65153990) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
PubChem CID65153990
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC Name4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol
SMILESCCCN1CCCC(O)(Cc2cc(F)ccc2Br)CC1
InChIInChI=1S/C16H23BrFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-11-14(18)4-5-15(13)17/h4-5,11,20H,2-3,6-10,12H2,1H3
InChIKeyJMHYIFNCPSVPRY-UHFFFAOYSA-N
XLogP3.76
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol?
The IUPAC name of 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol (CID 65153990) is 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol?
The canonical SMILES for 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol is CCCN1CCCC(O)(Cc2cc(F)ccc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol?
The InChIKey is JMHYIFNCPSVPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-2-8-19-9-3-6-16(20,7-10-19)12-13-11-14(18)4-5-15(13)17/h4-5,11,20H,2-3,6-10,12H2,1H3.
What are the key properties of 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol?
4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol has a molecular weight of 344.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenyl)methyl]-1-propylazepan-4-ol is sourced from PubChem (CID 65153990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).