2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride

C16H22ClF3N2O2 — CID 171166664

IUPAC2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.Oc1ccc(OC(F)(F)F)cc1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C16H21F3N2O2.ClH/c17-16(18,19)23-12-3-4-15(22)13(10-12)14(9-11-1-2-11)21-7-5-20-6-8-21;/h3-4,10-11,14,20,22H,1-2,5-9H2;1H/t14-;/m0./s1
InChIKeyGERUFEUHLRFQEQ-UQKRIMTDSA-N
MW366.81 g/mol
LogP3.46
Rot. Bonds5

About 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride

2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride (PubChem CID 171166664) has the molecular formula C16H22ClF3N2O2 and a molecular weight of 366.81 g/mol. Its IUPAC name is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
PubChem CID171166664
Molecular FormulaC16H22ClF3N2O2
Molecular Weight366.81 g/mol
Exact Mass366.13
IUPAC Name2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride
SMILESCl.Oc1ccc(OC(F)(F)F)cc1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C16H21F3N2O2.ClH/c17-16(18,19)23-12-3-4-15(22)13(10-12)14(9-11-1-2-11)21-7-5-20-6-8-21;/h3-4,10-11,14,20,22H,1-2,5-9H2;1H/t14-;/m0./s1
InChIKeyGERUFEUHLRFQEQ-UQKRIMTDSA-N
XLogP3.46
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.81
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol
CID 171182033
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171293130
2-[(1S)-1-piperazin-1-ylpent-4-enyl]-4-(trifluoromethoxy)phenol;dihydrochloride
CID 171280511
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
2-[(1R)-1-piperazin-1-ylhept-6-enyl]-4-(trifluoromethoxy)phenol;hydrochloride
CID 171172155
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-methylphenol;dihydrochloride
CID 171288275
4-[(2-methylpropan-2-yl)oxy]-2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171167421
3-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171287332
1-[(R)-cyclopropyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296719
(3S)-3-[2-fluoro-5-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174884
1-[(S)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171284101
1-[(R)-cyclopentyl-[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]piperazine;dihydrochloride
CID 171296721

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The IUPAC name of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride (CID 171166664) is 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The canonical SMILES for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride is Cl.Oc1ccc(OC(F)(F)F)cc1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
The InChIKey is GERUFEUHLRFQEQ-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H21F3N2O2.ClH/c17-16(18,19)23-12-3-4-15(22)13(10-12)14(9-11-1-2-11)21-7-5-20-6-8-21;/h3-4,10-11,14,20,22H,1-2,5-9H2;1H/t14-;/m0./s1.
What are the key properties of 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride?
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride has a molecular weight of 366.81 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-4-(trifluoromethoxy)phenol;hydrochloride is sourced from PubChem (CID 171166664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).