2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

C12H15FN2O2 — CID 22037098

IUPAC2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CNCCN1C(=O)O
InChIInChI=1S/C12H15FN2O2/c1-8-6-9(13)2-3-10(8)11-7-14-4-5-15(11)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyPRPHSPRYBLISIU-UHFFFAOYSA-N
MW238.26 g/mol
LogP1.76
Rot. Bonds1

About 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid

2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (PubChem CID 22037098) has the molecular formula C12H15FN2O2 and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
PubChem CID22037098
Molecular FormulaC12H15FN2O2
Molecular Weight238.26 g/mol
Exact Mass238.11
IUPAC Name2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid
SMILESCc1cc(F)ccc1C1CNCCN1C(=O)O
InChIInChI=1S/C12H15FN2O2/c1-8-6-9(13)2-3-10(8)11-7-14-4-5-15(11)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17)
InChIKeyPRPHSPRYBLISIU-UHFFFAOYSA-N
XLogP1.76
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-amino-2-fluorophenyl)piperazine-1-carboxylic acid
CID 157205179
(2R,4S)-4-(dimethylamino)-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878588
(2S)-N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-fluoro-2-methylphenyl)-N-methylpiperazine-1-carboxamide;hydrochloride
CID 139997829
(2R,4S)-4-[carbamoyl(methyl)amino]-2-(4-fluoro-2-methylphenyl)piperidine-1-carboxylic acid
CID 68878667
[3,5-bis(trifluoromethyl)phenyl]methyl-methylazanide;2-(2,4-difluorophenyl)piperazine-1-carboxylic acid
CID 158867993
(5-fluoro-2-methylphenyl)-(2-methylpiperazin-1-yl)methanone
CID 63047401
2-(4-fluoro-2-methylphenyl)-3-formylpyrrolidine-1-carboxylic acid
CID 87973795
(3S,4S)-3-(4-fluoro-2-methylphenyl)piperidine-4-carboxylic acid
CID 135353805
(7R)-N-[(3,5-dichlorophenyl)methyl]-7-(4-fluoro-2-methylphenyl)-N-methyl-1,4-diazepane-1-carboxamide
CID 90815713
(2R,4S)-4-amino-2-(4-fluoro-2-methylphenyl)-4-prop-2-enylpiperidine-1-carboxylic acid
CID 68978855
2-(3,4-dichlorophenyl)piperazine-1-carboxylic acid
CID 22037137
2-(3-fluorophenyl)-1-[(2R)-2-(2-methoxyphenyl)piperazin-1-yl]ethanone
CID 129465770

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid (CID 22037098) is 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is Cc1cc(F)ccc1C1CNCCN1C(=O)O.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
The InChIKey is PRPHSPRYBLISIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2/c1-8-6-9(13)2-3-10(8)11-7-14-4-5-15(11)12(16)17/h2-3,6,11,14H,4-5,7H2,1H3,(H,16,17).
What are the key properties of 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid?
2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid has a molecular weight of 238.26 g/mol, XLogP of 1.76, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 22037098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).