6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol

C17H17BrF3NO — CID 27081266

IUPAC6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1CN1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C17H17BrF3NO/c18-13-4-5-14-11(8-13)3-6-16(23)15(14)10-22-7-1-2-12(9-22)17(19,20)21/h3-6,8,12,23H,1-2,7,9-10H2/t12-/m0/s1
InChIKeyYPAYLTLVZAAMJM-LBPRGKRZSA-N
MW388.23 g/mol
LogP5.08
Rot. Bonds2

About 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol

6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol (PubChem CID 27081266) has the molecular formula C17H17BrF3NO and a molecular weight of 388.23 g/mol. Its IUPAC name is 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol
PubChem CID27081266
Molecular FormulaC17H17BrF3NO
Molecular Weight388.23 g/mol
Exact Mass387.04
IUPAC Name6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol
SMILESOc1ccc2cc(Br)ccc2c1CN1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C17H17BrF3NO/c18-13-4-5-14-11(8-13)3-6-16(23)15(14)10-22-7-1-2-12(9-22)17(19,20)21/h3-6,8,12,23H,1-2,7,9-10H2/t12-/m0/s1
InChIKeyYPAYLTLVZAAMJM-LBPRGKRZSA-N
XLogP5.08
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.23
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromo-2-pyrrolidin-1-ylphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 170453833
1-[(5-bromo-2-methoxyphenyl)methyl]-3-(trifluoromethyl)piperidine
CID 60670302
1-[(2-bromo-6-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 165413623
6-bromo-1-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methyl]naphthalen-2-ol
CID 2406663
1-[(3-aminopiperidin-1-yl)methyl]naphthalen-2-ol
CID 61297189
3-(trifluoromethyl)-1-[[3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 71901278
1-[(4-benzhydrylpiperazin-1-yl)methyl]-6-bromonaphthalen-2-ol
CID 2419105
(3S)-3-(trifluoromethyl)-1-[[2-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]phenyl]methyl]piperidine
CID 97313441
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
1-[3-(4-bromophenyl)propyl]-3-(trifluoromethyl)piperidine
CID 175666595
(3R)-1-[(4-fluorophenyl)methyl]-3-(trifluoromethyl)piperidine
CID 51970058
(6-bromo-1H-indol-3-yl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 172654886

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol (CID 27081266) is 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol is Oc1ccc2cc(Br)ccc2c1CN1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol?
The InChIKey is YPAYLTLVZAAMJM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17BrF3NO/c18-13-4-5-14-11(8-13)3-6-16(23)15(14)10-22-7-1-2-12(9-22)17(19,20)21/h3-6,8,12,23H,1-2,7,9-10H2/t12-/m0/s1.
What are the key properties of 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol?
6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol has a molecular weight of 388.23 g/mol, XLogP of 5.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[[(3S)-3-(trifluoromethyl)piperidin-1-yl]methyl]naphthalen-2-ol is sourced from PubChem (CID 27081266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).