1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol

C18H19Br2FNO+ — CID 6983277

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol
SMILESOC1(c2ccc(Br)cc2)CC[NH+](Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C18H18Br2FNO/c19-15-4-2-14(3-5-15)18(23)7-9-22(10-8-18)12-13-1-6-17(21)16(20)11-13/h1-6,11,23H,7-10,12H2/p+1
InChIKeyNSMUNGHDDAXRJZ-UHFFFAOYSA-O
MW444.16 g/mol
LogP3.42
Rot. Bonds3

About 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol

1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol (PubChem CID 6983277) has the molecular formula C18H19Br2FNO+ and a molecular weight of 444.16 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol
PubChem CID6983277
Molecular FormulaC18H19Br2FNO+
Molecular Weight444.16 g/mol
Exact Mass441.98
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol
SMILESOC1(c2ccc(Br)cc2)CC[NH+](Cc2ccc(F)c(Br)c2)CC1
InChIInChI=1S/C18H18Br2FNO/c19-15-4-2-14(3-5-15)18(23)7-9-22(10-8-18)12-13-1-6-17(21)16(20)11-13/h1-6,11,23H,7-10,12H2/p+1
InChIKeyNSMUNGHDDAXRJZ-UHFFFAOYSA-O
XLogP3.42
TPSA24.67 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.16
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(3-bromo-4-fluorophenyl)methyl]azepan-1-ium
CID 7439362
6-bromo-2-[(3-bromo-4-fluorophenyl)methyl]-3,4-dihydro-1H-naphthalen-2-ol
CID 63630973
1-[(4-bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine-1,4-diium
CID 6981564
1-[(3-bromo-4-fluorophenyl)methyl]-4-ethylcycloheptan-1-ol
CID 65086137
1-[4-(bromomethyl)phenyl]cyclopropan-1-ol
CID 131145025
2-bromo-4-[[1-(chloromethyl)cyclopropyl]methyl]-1-fluorobenzene
CID 66033542
[1-[(3-bromo-4-fluorophenyl)methyl]cyclopropyl]methanol
CID 66024777
1-[(3-bromo-4-fluorophenyl)methyl]-3-methoxycyclobutan-1-ol
CID 106823572
(3-bromo-4-fluorophenyl)methylboronic acid
CID 63701989
4-[(3-bromo-4-fluorophenyl)methyl]oxepan-4-ol
CID 65079646
2-(3-bromo-4-fluorophenyl)-1-(1-hydroxycyclopentyl)ethanone
CID 103447608
1-[2-(3-bromo-4-fluorophenyl)-1-hydroxyethyl]cycloheptan-1-ol
CID 103451976

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol (CID 6983277) is 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol is OC1(c2ccc(Br)cc2)CC[NH+](Cc2ccc(F)c(Br)c2)CC1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol?
The InChIKey is NSMUNGHDDAXRJZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18Br2FNO/c19-15-4-2-14(3-5-15)18(23)7-9-22(10-8-18)12-13-1-6-17(21)16(20)11-13/h1-6,11,23H,7-10,12H2/p+1.
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol?
1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol has a molecular weight of 444.16 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-4-(4-bromophenyl)piperidin-1-ium-4-ol is sourced from PubChem (CID 6983277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).