[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol

C13H17BrFNO — CID 40514424

IUPAC[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H17BrFNO/c14-12-6-10(3-4-13(12)15)7-16-5-1-2-11(8-16)9-17/h3-4,6,11,17H,1-2,5,7-9H2/t11-/m0/s1
InChIKeyHKOZFWCLALXQAN-NSHDSACASA-N
MW302.19 g/mol
LogP2.79
Rot. Bonds3

About [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol

[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol (PubChem CID 40514424) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
PubChem CID40514424
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol
SMILESOC[C@H]1CCCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C13H17BrFNO/c14-12-6-10(3-4-13(12)15)7-16-5-1-2-11(8-16)9-17/h3-4,6,11,17H,1-2,5,7-9H2/t11-/m0/s1
InChIKeyHKOZFWCLALXQAN-NSHDSACASA-N
XLogP2.79
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanamine;hydrochloride
CID 119915534
2-fluoro-5-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarbothioamide
CID 107879202
N-[[1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyethanamine
CID 62593610
[1-[(3-bromo-2,6-difluorophenyl)methyl]piperidin-3-yl]methanol
CID 106268333
1-[(3-bromo-4-fluorophenyl)methyl]-3-(chloromethyl)pyrrolidine
CID 63388237
[1-[(3-bromo-4-fluorophenyl)methyl]pyrrolidin-3-yl]methanamine;hydrochloride
CID 119917749
[1-[[5-(aminomethyl)-2-fluorophenyl]methyl]piperidin-3-yl]methanol
CID 43590160
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-3-yl]methanol
CID 60644953
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethoxypiperidine
CID 54990148
1-[(3-bromo-4-fluorophenyl)methyl]-4-methylazepane
CID 63623198
[(3R)-1-[(3-chlorophenyl)methyl]piperidin-3-yl]methanol
CID 40514299
[4-[(3-bromo-4-fluorophenyl)methyl]morpholin-2-yl]methanol
CID 79833294

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol (CID 40514424) is [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol is OC[C@H]1CCCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol?
The InChIKey is HKOZFWCLALXQAN-NSHDSACASA-N. The full InChI is InChI=1S/C13H17BrFNO/c14-12-6-10(3-4-13(12)15)7-16-5-1-2-11(8-16)9-17/h3-4,6,11,17H,1-2,5,7-9H2/t11-/m0/s1.
What are the key properties of [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol?
[(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol has a molecular weight of 302.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[(3-bromo-4-fluorophenyl)methyl]piperidin-3-yl]methanol is sourced from PubChem (CID 40514424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).