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

C12H11ClF3NO — CID 63394259

IUPAC[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCC1CCl
InChIInChI=1S/C12H11ClF3NO/c13-6-8-2-1-3-17(8)12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,1-3,6H2
InChIKeyPWUZRPWWDWPMTL-UHFFFAOYSA-N
MW277.67 g/mol
LogP2.95
Rot. Bonds2

About [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone

[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (PubChem CID 63394259) has the molecular formula C12H11ClF3NO and a molecular weight of 277.67 g/mol. Its IUPAC name is [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.

Molecular Properties

Compound Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
PubChem CID63394259
Molecular FormulaC12H11ClF3NO
Molecular Weight277.67 g/mol
Exact Mass277.05
IUPAC Name[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
SMILESO=C(c1cc(F)c(F)c(F)c1)N1CCCC1CCl
InChIInChI=1S/C12H11ClF3NO/c13-6-8-2-1-3-17(8)12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,1-3,6H2
InChIKeyPWUZRPWWDWPMTL-UHFFFAOYSA-N
XLogP2.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.67
LogP ≤ 52.95
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-(2-chloroethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393828
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dibromophenyl)methanone
CID 107974810
[2-(chloromethyl)pyrrolidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 63394765
[3-(chloromethyl)piperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63393374
[1-(3,4,5-trifluorobenzoyl)piperidin-2-yl]methylurea
CID 56826500
[2-(chloromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 63394926
(3-bromo-4-fluorophenyl)-[2-(chloromethyl)azepan-1-yl]methanone
CID 107956864
[2-(chloromethyl)pyrrolidin-1-yl]-(furan-3-yl)methanone
CID 63394223
(5-bromothiophen-3-yl)-[2-(chloromethyl)pyrrolidin-1-yl]methanone
CID 107965880
[2-(chloromethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 79757723
[2-(chloromethyl)pyrrolidin-1-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107016719

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The IUPAC name of [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone (CID 63394259) is [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone.
What is the SMILES notation for [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The canonical SMILES for [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone is O=C(c1cc(F)c(F)c(F)c1)N1CCCC1CCl.
What is the InChIKey of [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
The InChIKey is PWUZRPWWDWPMTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO/c13-6-8-2-1-3-17(8)12(18)7-4-9(14)11(16)10(15)5-7/h4-5,8H,1-3,6H2.
What are the key properties of [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone?
[2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone has a molecular weight of 277.67 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone is sourced from PubChem (CID 63394259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).