2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine

C13H17ClF3N3 — CID 43752689

IUPAC2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(N1CCN(c2ccccc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3/c14-10-3-1-2-4-11(10)19-5-7-20(8-6-19)12(9-18)13(15,16)17/h1-4,12H,5-9,18H2
InChIKeyLBBDRHOWWDVYIQ-UHFFFAOYSA-N
MW307.75 g/mol
LogP2.35
Rot. Bonds3

About 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine

2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine (PubChem CID 43752689) has the molecular formula C13H17ClF3N3 and a molecular weight of 307.75 g/mol. Its IUPAC name is 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine
PubChem CID43752689
Molecular FormulaC13H17ClF3N3
Molecular Weight307.75 g/mol
Exact Mass307.11
IUPAC Name2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine
SMILESNCC(N1CCN(c2ccccc2Cl)CC1)C(F)(F)F
InChIInChI=1S/C13H17ClF3N3/c14-10-3-1-2-4-11(10)19-5-7-20(8-6-19)12(9-18)13(15,16)17/h1-4,12H,5-9,18H2
InChIKeyLBBDRHOWWDVYIQ-UHFFFAOYSA-N
XLogP2.35
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine (CID 43752689) is 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine is NCC(N1CCN(c2ccccc2Cl)CC1)C(F)(F)F.
What is the InChIKey of 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine?
The InChIKey is LBBDRHOWWDVYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClF3N3/c14-10-3-1-2-4-11(10)19-5-7-20(8-6-19)12(9-18)13(15,16)17/h1-4,12H,5-9,18H2.
What are the key properties of 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine?
2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine has a molecular weight of 307.75 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-chlorophenyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 43752689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).