[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

C13H13ClF3NO — CID 79757723

IUPAC[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCCC1CCl
InChIInChI=1S/C13H13ClF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2
InChIKeyUKJLADKLXRKTMV-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.34
Rot. Bonds2

About [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone

[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (PubChem CID 79757723) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
PubChem CID79757723
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
SMILESO=C(c1ccc(F)c(F)c1F)N1CCCCC1CCl
InChIInChI=1S/C13H13ClF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2
InChIKeyUKJLADKLXRKTMV-UHFFFAOYSA-N
XLogP3.34
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.70
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371
[2-(chloromethyl)piperidin-1-yl]-(2,4-difluorophenyl)methanone
CID 55186080
(2-ethylpiperidin-1-yl)-[1-(2,3,4-trifluorobenzoyl)piperidin-4-yl]methanone
CID 113005782
[2-(bromomethyl)piperidin-1-yl]-(2,3-difluorophenyl)methanone
CID 80661009
(2-methylpyrrolidin-1-yl)-(2,3,4-trifluorophenyl)methanone
CID 110728179
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[2-(chloromethyl)piperidin-1-yl]-(2,5-dihydroxyphenyl)methanone
CID 107725782
[2-(chloromethyl)azepan-1-yl]-(2,3-dichlorophenyl)methanone
CID 116639124
(2-bromophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 116639241
[2-(chloromethyl)azepan-1-yl]-(2-methylsulfanylphenyl)methanone
CID 116639289
[2-(chloromethyl)azepan-1-yl]-naphthalen-1-ylmethanone
CID 116639192

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The IUPAC name of [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone (CID 79757723) is [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone is O=C(c1ccc(F)c(F)c1F)N1CCCCC1CCl.
What is the InChIKey of [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
The InChIKey is UKJLADKLXRKTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-7-8-3-1-2-6-18(8)13(19)9-4-5-10(15)12(17)11(9)16/h4-5,8H,1-3,6-7H2.
What are the key properties of [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone?
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone has a molecular weight of 291.70 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone is sourced from PubChem (CID 79757723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).