4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride

C18H26BrCl2F3N2O — CID 171301895

IUPAC4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C2CCCCC2)N2CCNCC2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H24BrF3N2O.2ClH/c19-13-10-14(17(25)15(11-13)18(20,21)22)16(12-4-2-1-3-5-12)24-8-6-23-7-9-24;;/h10-12,16,23,25H,1-9H2;2*1H/t16-;;/m1../s1
InChIKeyUAQKFJNDSYUTLC-GGMCWBHBSA-N
MW494.22 g/mol
LogP5.54
Rot. Bonds3

About 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride

4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171301895) has the molecular formula C18H26BrCl2F3N2O and a molecular weight of 494.22 g/mol. Its IUPAC name is 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171301895
Molecular FormulaC18H26BrCl2F3N2O
Molecular Weight494.22 g/mol
Exact Mass492.06
IUPAC Name4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1c([C@@H](C2CCCCC2)N2CCNCC2)cc(Br)cc1C(F)(F)F
InChIInChI=1S/C18H24BrF3N2O.2ClH/c19-13-10-14(17(25)15(11-13)18(20,21)22)16(12-4-2-1-3-5-12)24-8-6-23-7-9-24;;/h10-12,16,23,25H,1-9H2;2*1H/t16-;;/m1../s1
InChIKeyUAQKFJNDSYUTLC-GGMCWBHBSA-N
XLogP5.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.22
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-6-[(R)-cyclobutyl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171300211
2-bromo-6-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol
CID 171300614
1-[(R)-cyclohexyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171171421
1-[(S)-cyclohexyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171166052
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
2,4-ditert-butyl-6-[(R)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171287953
1-[(R)-cyclopentyl-[5-fluoro-2-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292518
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4,6-diiodophenol;dihydrochloride
CID 171296536
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
3-bromo-6-[(S)-cyclohexyl(piperazin-1-yl)methyl]-2-fluorophenol;dihydrochloride
CID 171297376

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride (CID 171301895) is 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride is Cl.Cl.Oc1c([C@@H](C2CCCCC2)N2CCNCC2)cc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is UAQKFJNDSYUTLC-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H24BrF3N2O.2ClH/c19-13-10-14(17(25)15(11-13)18(20,21)22)16(12-4-2-1-3-5-12)24-8-6-23-7-9-24;;/h10-12,16,23,25H,1-9H2;2*1H/t16-;;/m1../s1.
What are the key properties of 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride?
4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 494.22 g/mol, XLogP of 5.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-6-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171301895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).