2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid

C14H16F2N2O5 — CID 156505979

IUPAC2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H16F2N2O5/c15-13(16)10-7-9(18(22)23)1-2-11(10)17-5-3-14(21,4-6-17)8-12(19)20/h1-2,7,13,21H,3-6,8H2,(H,19,20)
InChIKeyKHCFYUJLQZHOSL-UHFFFAOYSA-N
MW330.29 g/mol
LogP2.34
Rot. Bonds5

About 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid

2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid (PubChem CID 156505979) has the molecular formula C14H16F2N2O5 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
PubChem CID156505979
Molecular FormulaC14H16F2N2O5
Molecular Weight330.29 g/mol
Exact Mass330.10
IUPAC Name2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid
SMILESO=C(O)CC1(O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1
InChIInChI=1S/C14H16F2N2O5/c15-13(16)10-7-9(18(22)23)1-2-11(10)17-5-3-14(21,4-6-17)8-12(19)20/h1-2,7,13,21H,3-6,8H2,(H,19,20)
InChIKeyKHCFYUJLQZHOSL-UHFFFAOYSA-N
XLogP2.34
TPSA103.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid (CID 156505979) is 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid is O=C(O)CC1(O)CCN(c2ccc([N+](=O)[O-])cc2C(F)F)CC1.
What is the InChIKey of 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
The InChIKey is KHCFYUJLQZHOSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2O5/c15-13(16)10-7-9(18(22)23)1-2-11(10)17-5-3-14(21,4-6-17)8-12(19)20/h1-2,7,13,21H,3-6,8H2,(H,19,20).
What are the key properties of 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid?
2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid has a molecular weight of 330.29 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(difluoromethyl)-4-nitrophenyl]-4-hydroxypiperidin-4-yl]acetic acid is sourced from PubChem (CID 156505979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).