[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

C15H18ClF2NO — CID 82816079

IUPAC[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1F
InChIInChI=1S/C15H18ClF2NO/c1-10-4-5-12(17)13(14(10)18)15(20)19-8-2-3-11(9-19)6-7-16/h4-5,11H,2-3,6-9H2,1H3
InChIKeyDNGQALJPSYFEJI-UHFFFAOYSA-N
MW301.76 g/mol
LogP3.75
Rot. Bonds3

About [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone

[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (PubChem CID 82816079) has the molecular formula C15H18ClF2NO and a molecular weight of 301.76 g/mol. Its IUPAC name is [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
PubChem CID82816079
Molecular FormulaC15H18ClF2NO
Molecular Weight301.76 g/mol
Exact Mass301.10
IUPAC Name[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
SMILESCc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1F
InChIInChI=1S/C15H18ClF2NO/c1-10-4-5-12(17)13(14(10)18)15(20)19-8-2-3-11(9-19)6-7-16/h4-5,11H,2-3,6-9H2,1H3
InChIKeyDNGQALJPSYFEJI-UHFFFAOYSA-N
XLogP3.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.76
LogP ≤ 53.75
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-(2-chloroethyl)piperidin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 55186874
(3-aminopyrrolidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82815863
[3-(2-chloroethyl)piperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 63396186
(2,6-difluoro-3-methylphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 82816607
(2-bromo-4-chlorophenyl)-[3-(2-chloroethyl)piperidin-1-yl]methanone
CID 107993644
(3-chloro-4-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 102961430
[3-(2-chloroethyl)piperidin-1-yl]-(5-methylfuran-2-yl)methanone
CID 55186498
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621
3-[1-(2,3-difluoro-4-methylbenzoyl)piperidin-3-yl]propanoic acid
CID 146109373
(3-amino-5-methylpiperidin-1-yl)-(2,6-difluoro-3-methylphenyl)methanone
CID 82816396
(2,6-dimethylphenyl)-[3-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 103855483
[3-(2-aminoethyl)piperidin-1-yl]-(5-fluoro-2-methylphenyl)methanone
CID 63765748

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The IUPAC name of [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone (CID 82816079) is [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone.
What is the SMILES notation for [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The canonical SMILES for [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone is Cc1ccc(F)c(C(=O)N2CCCC(CCCl)C2)c1F.
What is the InChIKey of [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
The InChIKey is DNGQALJPSYFEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClF2NO/c1-10-4-5-12(17)13(14(10)18)15(20)19-8-2-3-11(9-19)6-7-16/h4-5,11H,2-3,6-9H2,1H3.
What are the key properties of [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone?
[3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone has a molecular weight of 301.76 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)piperidin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone is sourced from PubChem (CID 82816079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).