(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile

C14H13ClF2N2O2 — CID 129384140

IUPAC(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H13ClF2N2O2/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18/h1-2,7,12,20H,3-6H2/t12-/m1/s1
InChIKeyXJNDSYKFCJSPON-GFCCVEGCSA-N
MW314.72 g/mol
LogP2.31
Rot. Bonds2

About (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile

(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile (PubChem CID 129384140) has the molecular formula C14H13ClF2N2O2 and a molecular weight of 314.72 g/mol. Its IUPAC name is (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile.

Molecular Properties

Compound Name(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
PubChem CID129384140
Molecular FormulaC14H13ClF2N2O2
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile
SMILESN#C[C@@H](O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1
InChIInChI=1S/C14H13ClF2N2O2/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18/h1-2,7,12,20H,3-6H2/t12-/m1/s1
InChIKeyXJNDSYKFCJSPON-GFCCVEGCSA-N
XLogP2.31
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Analyze (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile;6-(3-chloro-4-fluorobenzoyl)-1-oxa-6-azaspiro[2.5]octane-2-carbonitrile;methane
CID 162253635
(3-chloro-4-fluorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 10755891
2-[4-(3-chloro-4-fluorobenzoyl)piperazin-1-yl]-2-methylpropanenitrile
CID 82876167
1-(3-chloro-4-fluorobenzoyl)-N'-hydroxy-4-methylpiperidine-4-carboximidamide
CID 107162595
2-[[[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]methylamino]methyl]pyrimidine-5-carbonitrile
CID 142772493
1-(3-chloro-4-fluorobenzoyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 82875281
1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylic acid;ethyl 1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidine-4-carboxylate
CID 157330313
[4-(3-chloro-4-fluorobenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110808597
4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
(3-chloro-4-fluorophenyl)-[4-fluoro-4-[4-(4-fluorophenoxy)butyl]piperidin-1-yl]methanone
CID 158929508
(3,4-dichlorophenyl)-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 1479964
1-(3-chloro-4-fluorobenzoyl)-N-methylpyrrolidine-3-carboxamide
CID 91784718

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile?
The IUPAC name of (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile (CID 129384140) is (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile.
What is the SMILES notation for (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile?
The canonical SMILES for (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile is N#C[C@@H](O)C1(F)CCN(C(=O)c2ccc(F)c(Cl)c2)CC1.
What is the InChIKey of (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile?
The InChIKey is XJNDSYKFCJSPON-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2/c15-10-7-9(1-2-11(10)16)13(21)19-5-3-14(17,4-6-19)12(20)8-18/h1-2,7,12,20H,3-6H2/t12-/m1/s1.
What are the key properties of (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile?
(2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile has a molecular weight of 314.72 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(3-chloro-4-fluorobenzoyl)-4-fluoropiperidin-4-yl]-2-hydroxyacetonitrile is sourced from PubChem (CID 129384140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).