1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol

C16H23BrFNO — CID 114338762

IUPAC1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C16H23BrFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,12,15,20H,2-5,8-9,11H2,1H3
InChIKeyMFUSIDIGBRHNNO-UHFFFAOYSA-N
MW344.27 g/mol
LogP4.10
Rot. Bonds4

About 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol

1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol (PubChem CID 114338762) has the molecular formula C16H23BrFNO and a molecular weight of 344.27 g/mol. Its IUPAC name is 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol.

Molecular Properties

Compound Name1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
PubChem CID114338762
Molecular FormulaC16H23BrFNO
Molecular Weight344.27 g/mol
Exact Mass343.09
IUPAC Name1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol
SMILESCC(O)CC1CCCCCN1Cc1cc(Br)ccc1F
InChIInChI=1S/C16H23BrFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,12,15,20H,2-5,8-9,11H2,1H3
InChIKeyMFUSIDIGBRHNNO-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine
CID 43187006
N-[[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methyl]ethanamine
CID 62580390
1-[1-[(5-bromo-2-fluorophenyl)methyl]piperidin-2-yl]ethanamine
CID 55170113
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]-2-methylpropan-1-amine
CID 62581106
1-[(4-bromo-2-fluorophenyl)methyl]-2-ethylazepane
CID 113441891
1-[1-[(5-bromo-2-pyridinyl)methyl]azepan-2-yl]propan-2-ol
CID 114338968
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 60684893
1-[1-[(4-bromo-2-nitrophenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 114382874
N-[[1-[(5-bromo-2-fluorophenyl)methyl]pyrrolidin-2-yl]methyl]cyclopropanamine
CID 62581260
1-[1-[(5-bromothiophen-2-yl)methyl]azepan-2-yl]propan-2-ol
CID 114338850
1-[1-[(2-fluoro-4-methoxyphenyl)methyl]pyrrolidin-2-yl]propan-2-ol
CID 102880149
[1-[(5-chloro-2-fluorophenyl)methyl]piperidin-2-yl]methanol
CID 103881513

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol?
The IUPAC name of 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol (CID 114338762) is 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol.
What is the SMILES notation for 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol?
The canonical SMILES for 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol is CC(O)CC1CCCCCN1Cc1cc(Br)ccc1F.
What is the InChIKey of 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol?
The InChIKey is MFUSIDIGBRHNNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFNO/c1-12(20)9-15-5-3-2-4-8-19(15)11-13-10-14(17)6-7-16(13)18/h6-7,10,12,15,20H,2-5,8-9,11H2,1H3.
What are the key properties of 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol?
1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol has a molecular weight of 344.27 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-2-fluorophenyl)methyl]azepan-2-yl]propan-2-ol is sourced from PubChem (CID 114338762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).