(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone

C13H14Cl2FNO — CID 107994389

IUPAC(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1Cl
InChIInChI=1S/C13H14Cl2FNO/c1-8-4-5-17(7-11(8)15)13(18)9-2-3-10(14)12(16)6-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyBLYAMEXEXWYEIN-UHFFFAOYSA-N
MW290.17 g/mol
LogP3.57
Rot. Bonds1

About (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone

(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone (PubChem CID 107994389) has the molecular formula C13H14Cl2FNO and a molecular weight of 290.17 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
PubChem CID107994389
Molecular FormulaC13H14Cl2FNO
Molecular Weight290.17 g/mol
Exact Mass289.04
IUPAC Name(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1Cl
InChIInChI=1S/C13H14Cl2FNO/c1-8-4-5-17(7-11(8)15)13(18)9-2-3-10(14)12(16)6-9/h2-3,6,8,11H,4-5,7H2,1H3
InChIKeyBLYAMEXEXWYEIN-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.17
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methylpiperidin-1-yl)-naphthalen-2-ylmethanone
CID 102961716
1-(4-chloro-3-fluorobenzoyl)-4-methylpyrrolidine-3-carboxylic acid
CID 106703612
(3-amino-4-methylpiperidin-1-yl)-(3-chloro-4-fluorophenyl)methanone
CID 82879192
[4-bromo-3-(trifluoromethyl)phenyl]-(3-chloro-4-methylpiperidin-1-yl)methanone
CID 102961808
(3-chloro-4-methylpiperidin-1-yl)-(3-fluoro-5-methylphenyl)methanone
CID 102961602
(3-chloro-4-methylpiperidin-1-yl)-(2,5-difluorophenyl)methanone
CID 102961379
(4-chloro-3-fluorophenyl)-(4-methylpiperazin-1-yl)methanone
CID 103875464
(3,4-difluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749741
(4-chloro-3-fluorophenyl)-[4-[(3S)-3-hydroxypiperidin-1-yl]piperidin-1-yl]methanone
CID 95713393
(3,4-dimethylpiperidin-1-yl)-(4-fluoro-3-methylphenyl)methanone
CID 115872321
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
(3-amino-4-methylpiperidin-1-yl)-(3-bromo-4-chlorophenyl)methanone
CID 114024781

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone (CID 107994389) is (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(Cl)c(F)c2)CC1Cl.
What is the InChIKey of (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone?
The InChIKey is BLYAMEXEXWYEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14Cl2FNO/c1-8-4-5-17(7-11(8)15)13(18)9-2-3-10(14)12(16)6-9/h2-3,6,8,11H,4-5,7H2,1H3.
What are the key properties of (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone?
(4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone has a molecular weight of 290.17 g/mol, XLogP of 3.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-(3-chloro-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107994389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).