[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

C14H15ClF3NO — CID 114801098

IUPAC[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(CCCl)C1
InChIInChI=1S/C14H15ClF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-1-3-12(4-2-11)14(16,17)18/h1-4,10H,5-9H2
InChIKeyAQFQWZLNVYHLRE-UHFFFAOYSA-N
MW305.73 g/mol
LogP3.80
Rot. Bonds3

About [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone

[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 114801098) has the molecular formula C14H15ClF3NO and a molecular weight of 305.73 g/mol. Its IUPAC name is [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID114801098
Molecular FormulaC14H15ClF3NO
Molecular Weight305.73 g/mol
Exact Mass305.08
IUPAC Name[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)N1CCC(CCCl)C1
InChIInChI=1S/C14H15ClF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-1-3-12(4-2-11)14(16,17)18/h1-4,10H,5-9H2
InChIKeyAQFQWZLNVYHLRE-UHFFFAOYSA-N
XLogP3.80
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.73
LogP ≤ 53.80
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

(4-bromophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801097
[3-(2-chloroethyl)pyrrolidin-1-yl]-[2-fluoro-5-(trifluoromethyl)phenyl]methanone
CID 114801193
[(3R)-3-aminopyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 119409702
[3-(2-aminoethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63765933
[4-(trifluoromethyl)phenyl]-[(3R)-3-[[(3R,5R)-3,4,5-trihydroxypiperidin-1-yl]methyl]pyrrolidin-1-yl]methanone
CID 157039233
[3-(2-chloroethyl)pyrrolidin-1-yl]-(3,5-dichlorophenyl)methanone
CID 114801176
[3-(2-chloroethyl)pyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 114801057
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
[4-(methylaminomethyl)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 63248675
(4-bromo-3-hydroxyphenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114103994
(4-hydroxypiperidin-1-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 139087671
N-[[(3S)-1-[4-(trifluoromethyl)benzoyl]pyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210694

Frequently Asked Questions

What is the IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 114801098) is [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)N1CCC(CCCl)C1.
What is the InChIKey of [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is AQFQWZLNVYHLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClF3NO/c15-7-5-10-6-8-19(9-10)13(20)11-1-3-12(4-2-11)14(16,17)18/h1-4,10H,5-9H2.
What are the key properties of [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 305.73 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloroethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 114801098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).