1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

C13H21F3N2O2 — CID 65419678

IUPAC1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H21F3N2O2/c1-17-6-8-18(9-7-17)12(11(19)20)4-2-10(3-5-12)13(14,15)16/h10H,2-9H2,1H3,(H,19,20)
InChIKeyPFTNLRJMLFRDNX-UHFFFAOYSA-N
MW294.32 g/mol
LogP1.81
Rot. Bonds2

About 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid

1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (PubChem CID 65419678) has the molecular formula C13H21F3N2O2 and a molecular weight of 294.32 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
PubChem CID65419678
Molecular FormulaC13H21F3N2O2
Molecular Weight294.32 g/mol
Exact Mass294.16
IUPAC Name1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
SMILESCN1CCN(C2(C(=O)O)CCC(C(F)(F)F)CC2)CC1
InChIInChI=1S/C13H21F3N2O2/c1-17-6-8-18(9-7-17)12(11(19)20)4-2-10(3-5-12)13(14,15)16/h10H,2-9H2,1H3,(H,19,20)
InChIKeyPFTNLRJMLFRDNX-UHFFFAOYSA-N
XLogP1.81
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-methyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65420100
1-methyl-4-(4-methylpiperazin-1-yl)azepane-4-carboxylic acid
CID 65420767
1-(4-methyl-1,4-diazepan-1-yl)cyclohexane-1-carboxylic acid
CID 114994908
1-ethyl-4-(4-methylpiperazin-1-yl)piperidine-4-carboxylic acid
CID 65421201
3-cyclopropyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 65419883
4-(azepan-1-yl)-1-methylpiperidine-4-carboxylic acid
CID 54914400
4-(4-methyl-1,4-diazepan-1-yl)oxane-4-carboxylic acid
CID 114991651
1-amino-4-(trifluoromethyl)cyclohexane-1-carboxylic acid
CID 22561606
3-(4-methylpiperazin-1-yl)-1-propan-2-ylpyrrolidine-3-carboxylic acid
CID 65419671
3-(4-methylpiperazin-1-yl)-1,1-dioxothiane-3-carboxylic acid
CID 63911066
2,2-dimethyl-4-(4-methylpiperazin-1-yl)oxane-4-carboxylic acid
CID 65422707
3,3,5-trimethyl-1-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylic acid
CID 61343287

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid (CID 65419678) is 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is CN1CCN(C2(C(=O)O)CCC(C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
The InChIKey is PFTNLRJMLFRDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2/c1-17-6-8-18(9-7-17)12(11(19)20)4-2-10(3-5-12)13(14,15)16/h10H,2-9H2,1H3,(H,19,20).
What are the key properties of 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid?
1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid has a molecular weight of 294.32 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-4-(trifluoromethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 65419678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).