4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

C13H16F3N3O2 — CID 67530911

IUPAC4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESNc1ccc(CN2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-7-9(1-2-11(10)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8,17H2,(H,20,21)
InChIKeyZZQXYKVZJHJQSW-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.08
Rot. Bonds2

About 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid

4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (PubChem CID 67530911) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
PubChem CID67530911
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
SMILESNc1ccc(CN2CCN(C(=O)O)CC2)cc1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c14-13(15,16)10-7-9(1-2-11(10)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8,17H2,(H,20,21)
InChIKeyZZQXYKVZJHJQSW-UHFFFAOYSA-N
XLogP2.08
TPSA69.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 4-((3-amino-2-fluorophenyl)methyl)piperazine-1-carboxylate
CID 57597112
N-{[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]methyl}prop-2-enamide
CID 121582006
4-[4-(Trifluoromethyl)phenyl]piperazine-1-carboxylic acid
CID 67041949
1,1-Dimethylethyl N-[[4-amino-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 129825029
2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 17816021
6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 17886682
4-[N-[[3-(trifluoromethyl)phenyl]methyl]anilino]piperidine-1-carboxylic acid
CID 17974941
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335599
(2R,4S)-4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 18335601
[4-(4-Methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]methanamine
CID 18543532
[3-Amino-5-(trifluoromethyl)phenyl]methyl-carboxycarbamic acid
CID 18621945
(2R,4S)-4-amino-2-methyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 20637739

Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid (CID 67530911) is 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is Nc1ccc(CN2CCN(C(=O)O)CC2)cc1C(F)(F)F.
What is the InChIKey of 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is ZZQXYKVZJHJQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c14-13(15,16)10-7-9(1-2-11(10)17)8-18-3-5-19(6-4-18)12(20)21/h1-2,7H,3-6,8,17H2,(H,20,21).
What are the key properties of 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid?
4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 303.28 g/mol, XLogP of 2.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 67530911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).