[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone

C13H13ClF3NO — CID 63393374

IUPAC[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCC(CCl)C1
InChIInChI=1S/C13H13ClF3NO/c14-6-8-2-1-3-18(7-8)13(19)9-4-10(15)12(17)11(16)5-9/h4-5,8H,1-3,6-7H2
InChIKeySRBGDWDYRDJRNG-UHFFFAOYSA-N
MW291.70 g/mol
LogP3.19
Rot. Bonds2

About [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone

[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 63393374) has the molecular formula C13H13ClF3NO and a molecular weight of 291.70 g/mol. Its IUPAC name is [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID63393374
Molecular FormulaC13H13ClF3NO
Molecular Weight291.70 g/mol
Exact Mass291.06
IUPAC Name[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCC(CCl)C1
InChIInChI=1S/C13H13ClF3NO/c14-6-8-2-1-3-18(7-8)13(19)9-4-10(15)12(17)11(16)5-9/h4-5,8H,1-3,6-7H2
InChIKeySRBGDWDYRDJRNG-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
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

(3-ethylpiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 55158690
[3-(2-hydroxyethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186795
[3-(methylaminomethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone;hydrochloride
CID 119398801
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63394259
[3-(chloromethyl)piperidin-1-yl]-(4-iodophenyl)methanone
CID 55187608
[3-(2-bromoethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 114801630
(3-methoxypiperidin-1-yl)-(3,4,5-trifluorophenyl)methanone
CID 103644623
(3-bromophenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 55187606
[3-(chloromethyl)piperidin-1-yl]-(5-fluoro-2-hydroxyphenyl)methanone
CID 115299541
[3-(2-aminoethyl)piperidin-1-yl]-(3,5-difluorophenyl)methanone
CID 63765932
(4-tert-butylphenyl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 63393021
(3,4-difluorophenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422289

Frequently Asked Questions

What is the IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone (CID 63393374) is [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CCCC(CCl)C1.
What is the InChIKey of [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is SRBGDWDYRDJRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF3NO/c14-6-8-2-1-3-18(7-8)13(19)9-4-10(15)12(17)11(16)5-9/h4-5,8H,1-3,6-7H2.
What are the key properties of [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 291.70 g/mol, XLogP of 3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 63393374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).