2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol

C18H25F3N2O — CID 171299054

IUPAC2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H25F3N2O/c19-18(20,21)14-6-7-16(24)15(12-14)17(13-4-2-1-3-5-13)23-10-8-22-9-11-23/h6-7,12-13,17,22,24H,1-5,8-11H2/t17-/m0/s1
InChIKeySGAYJMRCOLHFAO-KRWDZBQOSA-N
MW342.41 g/mol
LogP3.94
Rot. Bonds3

About 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol

2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol (PubChem CID 171299054) has the molecular formula C18H25F3N2O and a molecular weight of 342.41 g/mol. Its IUPAC name is 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol.

Molecular Properties

Compound Name2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
PubChem CID171299054
Molecular FormulaC18H25F3N2O
Molecular Weight342.41 g/mol
Exact Mass342.19
IUPAC Name2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
SMILESOc1ccc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1
InChIInChI=1S/C18H25F3N2O/c19-18(20,21)14-6-7-16(24)15(12-14)17(13-4-2-1-3-5-13)23-10-8-22-9-11-23/h6-7,12-13,17,22,24H,1-5,8-11H2/t17-/m0/s1
InChIKeySGAYJMRCOLHFAO-KRWDZBQOSA-N
XLogP3.94
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.41
LogP ≤ 53.94
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

1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552
1-[(S)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180538
2-[(R)-cyclohexyl(piperazin-1-yl)methyl]-4-fluorophenol;hydrochloride
CID 171168246
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
4-chloro-2-[(S)-cyclopentyl(piperazin-1-yl)methyl]phenol
CID 171272117

Frequently Asked Questions

What is the IUPAC name of 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol?
The IUPAC name of 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol (CID 171299054) is 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol.
What is the SMILES notation for 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol?
The canonical SMILES for 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol is Oc1ccc(C(F)(F)F)cc1[C@H](C1CCCCC1)N1CCNCC1.
What is the InChIKey of 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol?
The InChIKey is SGAYJMRCOLHFAO-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25F3N2O/c19-18(20,21)14-6-7-16(24)15(12-14)17(13-4-2-1-3-5-13)23-10-8-22-9-11-23/h6-7,12-13,17,22,24H,1-5,8-11H2/t17-/m0/s1.
What are the key properties of 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol?
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol has a molecular weight of 342.41 g/mol, XLogP of 3.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol is sourced from PubChem (CID 171299054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).