4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid

C13H18FN3O2 — CID 130302997

IUPAC4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
SMILESNCCc1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C13H18FN3O2/c14-11-9-10(3-4-15)1-2-12(11)16-5-7-17(8-6-16)13(18)19/h1-2,9H,3-8,15H2,(H,18,19)
InChIKeyQIEYCFRQNYZNFQ-UHFFFAOYSA-N
MW267.30 g/mol
LogP1.13
Rot. Bonds3

About 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid

4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid (PubChem CID 130302997) has the molecular formula C13H18FN3O2 and a molecular weight of 267.30 g/mol. Its IUPAC name is 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
PubChem CID130302997
Molecular FormulaC13H18FN3O2
Molecular Weight267.30 g/mol
Exact Mass267.14
IUPAC Name4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid
SMILESNCCc1ccc(N2CCN(C(=O)O)CC2)c(F)c1
InChIInChI=1S/C13H18FN3O2/c14-11-9-10(3-4-15)1-2-12(11)16-5-7-17(8-6-16)13(18)19/h1-2,9H,3-8,15H2,(H,18,19)
InChIKeyQIEYCFRQNYZNFQ-UHFFFAOYSA-N
XLogP1.13
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(1,1-dioxo-1,4-thiazinan-4-yl)-3-fluorophenyl]ethanamine
CID 63783750
2-(3-fluoro-4-morpholin-4-ylphenyl)ethanamine
CID 63784903
1-[4-[4-(aminomethyl)-2-fluorophenyl]-1,4-diazepan-1-yl]ethanone
CID 55004144
4-(2-fluoro-4-methylsulfinylphenyl)piperazine-1-carboxylic acid
CID 139465495
benzyl 4-(4-amino-2-fluorophenyl)piperazine-1-carboxylate
CID 24938727
4-(4-bromo-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 130302995
4-(4-amino-2-chlorophenyl)piperazine-1-carboxylic acid
CID 67441822
2-[4-(3,4-dimethoxypyrrolidin-1-yl)-3-fluorophenyl]ethanamine
CID 103540653
tert-butyl-[[(1S)-1-[4-[[4-(4-carboxypiperazin-1-yl)-3-fluorophenyl]methyl]phenyl]ethyl]amino]-oxidosulfanium
CID 175513377
4-(4-fluoronaphthalen-1-yl)piperazine-1-carboxylic acid
CID 21073349
benzyl 4-[4-(2-aminoethyl)-2,6-difluorophenyl]piperazine-1-carboxylate
CID 164518048
4-(4-acetyl-2,5-difluorophenyl)piperazine-1-carboxylic acid
CID 146349741

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid (CID 130302997) is 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid is NCCc1ccc(N2CCN(C(=O)O)CC2)c(F)c1.
What is the InChIKey of 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid?
The InChIKey is QIEYCFRQNYZNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O2/c14-11-9-10(3-4-15)1-2-12(11)16-5-7-17(8-6-16)13(18)19/h1-2,9H,3-8,15H2,(H,18,19).
What are the key properties of 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid?
4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid has a molecular weight of 267.30 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-aminoethyl)-2-fluorophenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130302997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).