2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride

C17H26Cl2F2N2O — CID 171300095

IUPAC2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(F)c1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24F2N2O.2ClH/c18-13-6-7-14(19)17(22)15(13)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m1../s1
InChIKeyZYQVHVMWCBDHAW-GGMCWBHBSA-N
MW383.31 g/mol
LogP4.04
Rot. Bonds3

About 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride

2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride (PubChem CID 171300095) has the molecular formula C17H26Cl2F2N2O and a molecular weight of 383.31 g/mol. Its IUPAC name is 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride.

Molecular Properties

Compound Name2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
PubChem CID171300095
Molecular FormulaC17H26Cl2F2N2O
Molecular Weight383.31 g/mol
Exact Mass382.14
IUPAC Name2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride
SMILESCl.Cl.Oc1c(F)ccc(F)c1[C@@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C17H24F2N2O.2ClH/c18-13-6-7-14(19)17(22)15(13)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m1../s1
InChIKeyZYQVHVMWCBDHAW-GGMCWBHBSA-N
XLogP4.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 54.04
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

2-[(R)-cyclopentyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol;dihydrochloride
CID 171300893
1-[(S)-cyclohexyl-(2,3,6-trifluorophenyl)methyl]piperazine;hydrochloride
CID 171164678
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol;dihydrochloride
CID 171299571
3,6-difluoro-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171297619
3-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-6-fluorophenol
CID 171297931
6-chloro-2-[(S)-cyclobutyl(piperazin-1-yl)methyl]-3-fluorophenol
CID 171299570
1-[(R)-cyclopentyl-(2,3,6-trifluorophenyl)methyl]piperazine
CID 171170017
1-[(R)-cyclohexyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;dihydrochloride
CID 171293020
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-6-fluoro-3-methylphenol;dihydrochloride
CID 171298010
2-[(S)-cyclopropyl(piperazin-1-yl)methyl]-3-fluoro-6-methylphenol
CID 171298409
1-[(S)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171166678
1-[(R)-cyclopentyl-(2,6-difluoro-3-methylphenyl)methyl]piperazine;hydrochloride
CID 171171848

Frequently Asked Questions

What is the IUPAC name of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride?
The IUPAC name of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride (CID 171300095) is 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride.
What is the SMILES notation for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride?
The canonical SMILES for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride is Cl.Cl.Oc1c(F)ccc(F)c1[C@@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride?
The InChIKey is ZYQVHVMWCBDHAW-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H24F2N2O.2ClH/c18-13-6-7-14(19)17(22)15(13)16(12-4-2-1-3-5-12)21-10-8-20-9-11-21;;/h6-7,12,16,20,22H,1-5,8-11H2;2*1H/t16-;;/m1../s1.
What are the key properties of 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride?
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride has a molecular weight of 383.31 g/mol, XLogP of 4.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-3,6-difluorophenol;dihydrochloride is sourced from PubChem (CID 171300095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).