1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid

C12H14ClFN2O2 — CID 114488257

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O2/c13-9-3-1-2-8(11(9)14)7-16-5-4-15-6-10(16)12(17)18/h1-3,10,15H,4-7H2,(H,17,18)
InChIKeyHVIAONPVMZWRMF-UHFFFAOYSA-N
MW272.71 g/mol
LogP1.34
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid

1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid (PubChem CID 114488257) has the molecular formula C12H14ClFN2O2 and a molecular weight of 272.71 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
PubChem CID114488257
Molecular FormulaC12H14ClFN2O2
Molecular Weight272.71 g/mol
Exact Mass272.07
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid
SMILESO=C(O)C1CNCCN1Cc1cccc(Cl)c1F
InChIInChI=1S/C12H14ClFN2O2/c13-9-3-1-2-8(11(9)14)7-16-5-4-15-6-10(16)12(17)18/h1-3,10,15H,4-7H2,(H,17,18)
InChIKeyHVIAONPVMZWRMF-UHFFFAOYSA-N
XLogP1.34
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.71
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[(3-chloro-2-fluorophenyl)methyl]-2-methylpiperazine
CID 95212246
(2R)-1-[(4-fluorophenyl)methyl]piperazine-2-carboxylic acid
CID 86329900
1-[(3-chloro-2-fluorophenyl)methyl]-2-pyridin-4-ylpiperazine
CID 120909906
1-[(3-chlorophenyl)methyl]piperazine-2-carboxylic acid;hydrochloride
CID 156595749
1-[(2-fluoro-3-methoxyphenyl)methyl]piperazine-2-carboxamide
CID 104792861
1-[(3-cyano-2-fluorophenyl)methyl]-N-methylpiperazine-2-carboxamide
CID 107118999
1-[(2,3-dichlorophenyl)methyl]azetidine-2-carboxylic acid
CID 154747262
1-[(2,3-difluorophenyl)methyl]piperidine-2-carboxylic acid
CID 43659073
2-(3-chloro-2-fluorophenyl)-1-pyrrolidin-3-ylethanone
CID 102865083
(2S)-1-[(6-chloropyridazin-3-yl)methyl]piperazine-2-carboxylic acid
CID 97166514
1-[(6-chloropyridazin-3-yl)methyl]piperazine-2-carboxylic acid
CID 71646339
1-[(5-chloro-2-nitrophenyl)methyl]piperazine-2-carboxylic acid
CID 79580067

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid (CID 114488257) is 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid is O=C(O)C1CNCCN1Cc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid?
The InChIKey is HVIAONPVMZWRMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN2O2/c13-9-3-1-2-8(11(9)14)7-16-5-4-15-6-10(16)12(17)18/h1-3,10,15H,4-7H2,(H,17,18).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid has a molecular weight of 272.71 g/mol, XLogP of 1.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]piperazine-2-carboxylic acid is sourced from PubChem (CID 114488257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).