2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid

C14H23F3N2O2 — CID 63075115

IUPAC2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c15-14(16,17)10-18-6-8-19(9-7-18)12-5-3-1-2-4-11(12)13(20)21/h11-12H,1-10H2,(H,20,21)
InChIKeySXVFRKPVZNMNGX-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.20
Rot. Bonds3

About 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid

2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid (PubChem CID 63075115) has the molecular formula C14H23F3N2O2 and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid
PubChem CID63075115
Molecular FormulaC14H23F3N2O2
Molecular Weight308.34 g/mol
Exact Mass308.17
IUPAC Name2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid
SMILESO=C(O)C1CCCCCC1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C14H23F3N2O2/c15-14(16,17)10-18-6-8-19(9-7-18)12-5-3-1-2-4-11(12)13(20)21/h11-12H,1-10H2,(H,20,21)
InChIKeySXVFRKPVZNMNGX-UHFFFAOYSA-N
XLogP2.20
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid?
The IUPAC name of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid (CID 63075115) is 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid.
What is the SMILES notation for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid?
The canonical SMILES for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid is O=C(O)C1CCCCCC1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid?
The InChIKey is SXVFRKPVZNMNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O2/c15-14(16,17)10-18-6-8-19(9-7-18)12-5-3-1-2-4-11(12)13(20)21/h11-12H,1-10H2,(H,20,21).
What are the key properties of 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid?
2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]cycloheptane-1-carboxylic acid is sourced from PubChem (CID 63075115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).