(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

C14H17FN2O4 — CID 106835769

IUPAC(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)12-8-11(17(20)21)2-3-13(12)15/h2-3,8-10,18H,4-7H2,1H3
InChIKeyLWNTYENVRHXOBR-UHFFFAOYSA-N
MW296.30 g/mol
LogP1.97
Rot. Bonds3

About (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone

(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 106835769) has the molecular formula C14H17FN2O4 and a molecular weight of 296.30 g/mol. Its IUPAC name is (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID106835769
Molecular FormulaC14H17FN2O4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1
InChIInChI=1S/C14H17FN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)12-8-11(17(20)21)2-3-13(12)15/h2-3,8-10,18H,4-7H2,1H3
InChIKeyLWNTYENVRHXOBR-UHFFFAOYSA-N
XLogP1.97
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 51.97
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-fluoro-5-nitrophenyl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103532712
(4,5-difluoro-2-nitrophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 115965153
(2,5-difluorophenyl)-[3-(1-hydroxyethyl)pyrrolidin-1-yl]methanone
CID 112627195
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 103677808
(2-fluoro-5-nitrophenyl)-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107404180
(2-chloro-5-nitrophenyl)-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 115686859
(2-fluoro-4-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 54980290
1-[1-(2-methyl-5-nitrophenyl)piperidin-4-yl]ethanol
CID 106837285
[4-(1-hydroxyethyl)piperidin-1-yl]-(3-hydroxy-4-nitrophenyl)methanone
CID 107076788
(5-bromo-2-fluorophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 113241723
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(3-chloro-4-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835760

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 106835769) is (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCN(C(=O)c2cc([N+](=O)[O-])ccc2F)CC1.
What is the InChIKey of (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is LWNTYENVRHXOBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O4/c1-9(18)10-4-6-16(7-5-10)14(19)12-8-11(17(20)21)2-3-13(12)15/h2-3,8-10,18H,4-7H2,1H3.
What are the key properties of (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone?
(2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 296.30 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-5-nitrophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 106835769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).