2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid

C13H14ClFN2O4 — CID 79610111

IUPAC2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-6-12(17(20)21)11(7-10(9)15)16-3-1-8(2-4-16)5-13(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyXQZDNWITNBTKMO-UHFFFAOYSA-N
MW316.72 g/mol
LogP3.08
Rot. Bonds4

About 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid

2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid (PubChem CID 79610111) has the molecular formula C13H14ClFN2O4 and a molecular weight of 316.72 g/mol. Its IUPAC name is 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
PubChem CID79610111
Molecular FormulaC13H14ClFN2O4
Molecular Weight316.72 g/mol
Exact Mass316.06
IUPAC Name2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H14ClFN2O4/c14-9-6-12(17(20)21)11(7-10(9)15)16-3-1-8(2-4-16)5-13(18)19/h6-8H,1-5H2,(H,18,19)
InChIKeyXQZDNWITNBTKMO-UHFFFAOYSA-N
XLogP3.08
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.72
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[1-(5-bromo-4-fluoro-2-nitrophenyl)pyrrolidin-3-yl]acetic acid
CID 116736648
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102658065
(3S)-1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-3-ol
CID 107225312
2-[1-(5-fluoro-4-iodo-2-nitrophenyl)azetidin-3-yl]acetic acid
CID 66086945
1-(4-chloro-5-fluoro-2-nitrophenyl)-4-methylpiperidin-4-ol
CID 81115527
2-[1-(2-methyl-3-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608394
1-(4-chloro-5-fluoro-2-nitrophenyl)-3-methylpiperidine-3-carboxylic acid
CID 66078140
4-(4-chloro-5-fluoro-2-nitrophenyl)thiomorpholine-3-carboxylic acid
CID 82904902
1-(4-chloro-5-fluoro-2-nitrophenyl)-3,5-dimethylpiperazine
CID 66079311
2-fluoro-4-(4-hydroxypiperidin-1-yl)-5-nitrobenzaldehyde
CID 118226374
2-[1-(2-bromo-4-nitrophenyl)piperidin-4-yl]acetic acid
CID 79608690
4-(4-chloro-5-fluoro-2-nitrophenyl)-1,2-dimethylpiperazine
CID 137377374

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid (CID 79610111) is 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2cc(F)c(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid?
The InChIKey is XQZDNWITNBTKMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O4/c14-9-6-12(17(20)21)11(7-10(9)15)16-3-1-8(2-4-16)5-13(18)19/h6-8H,1-5H2,(H,18,19).
What are the key properties of 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid?
2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid has a molecular weight of 316.72 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chloro-5-fluoro-2-nitrophenyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 79610111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).